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114369-43-6,MFCD01632336
Catalog No.:AA000B3E
114369-43-6 | 1H-1,2,4-Triazole-1-propanenitrile, α-[2-(4-chlorophenyl)ethyl]-α-phenyl-
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Technical Information
Catalog Number:
AA000B3E
Chemical Name:
1H-1,2,4-Triazole-1-propanenitrile, α-[2-(4-chlorophenyl)ethyl]-α-phenyl-
CAS Number:
114369-43-6
Molecular Formula:
C19H17ClN4
Molecular Weight:
336.8181
MDL Number:
MFCD01632336
IUPAC Name:
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
InChI:
InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2
InChI Key:
RQDJADAKIFFEKQ-UHFFFAOYSA-N
SMILES:
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
Properties
Computed Properties
 
Complexity:
434  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.114g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.823g/mol
Monoisotopic Mass:
336.114g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
54.5A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  

Synonyms
 
(RS)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyrontrile 
alpha(2-(4-chlorophenyl)ethyl)-alpha-phenyl-1H-1,2,4-triazole-1-propanentrile 
119611-00-6 
CHEBI:83920 
RQDJADAKIFFEKQ-UHFFFAOYSA-N 
alpha-(2-(4-Chlorophenyl)ethyl)-alpha-phenyl-1H-1,2,4-triazole-1-propanenitrile 
4-(4-Chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile 
(+-)-alpha-(2-(4-Chlorophenyl)ethyl)-alpha-phenyl-1H-1,2,4-triazole-1-propanenitrile 
1H-1,2,4-Triazole-1-propanenitrile, alpha-(2-(4-chlorophenyl)ethyl)-alpha-phenyl- 
1H-1,2,4-Triazole-1-propanenitrile, alpha-(2-(4-chlorophenyl)ethyl)-alpha-phenyl-, (+-)- 
4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile 
4-(4-Chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butanenitrile 
fenbuconazole 
1H-1,2,4-Triazole-1-propanenitrile, alpha-[2-(4-chlorophenyl)ethyl]-alpha-phenyl- 
4-(4-Chlorophenyl)-2-phenyl-2-((1H-1,2,4-triazol-1-yl)methyl)butanenitrile 
ACMC-20mogr 
AC1L3AZH 
AC1Q3NSD 
EC 406-140-2 
DSSTox_CID_12548 
DSSTox_RID_78977 
DSSTox_GSID_32548 
SCHEMBL21792 
Fenbuconazole 
CHEMBL1879687 
DTXSID8032548 
CTK0H9369 
Fenbuconazol, analytical standard 
Tox21_300795 
MFCD01632336 
AKOS015903734 
AN-5387 
1H-1,2,4-Triazole-1-propanenitrile, .alpha.-[2-(4-chlorophenyl)ethyl]-.alpha.-phenyl- 
NCGC00163760-01 
Fenbuconazol 
NCGC00163760-02 
NCGC00163760-03 
NCGC00254699-01 
Fenbuconazole 10 microg/mL in Cyclohexane 
LS-156096 
LS-156097 
CAS-114369-43-6 
FT-0626397 
C18461 
Fenbuconazol, PESTANAL(R), analytical standard 
114369-43-6 
C-20228 
J-003085 
I14-17896 
2-((1H-1,2,4-Triazol-1-yl)methyl)-4-(4-chlorophenyl)-2-phenylbutanenitrile 
alpha-(2-(4-chlorophenyl)ethyl)-alpha-phenyl-1H-1,2,4-triazole- 1propanenitrile 
Pesticide6_Fenbuconazole_C19H17ClN4_4-(4-Chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile 
Indar 
Indar 5 
UNII-P9P3C2AL0Z 
Fenbuconazole (Fenethanil) 
Fenethanil 
P9P3C2AL0Z 
C19H17ClN4 
C19-H17-Cl-N4 
CID86138 
AR-1J2327 
AG 4452 
C504383 
4-(4-Chlorophenyl)-2-phenyl-2-(1H-124-triazol-1-ylmethyl)butyronitrile 
4-(4-clorofenil)-2-fenil-2-(1H-1,2,4-triazol-1-ilmetil) butironitrilo 
(R,S)-4-(4-chlorophenyl)-2-phenyl-2-[(1H-1,2,4-triazol-1-yl)methyl]butyro-nitrile 
Fenbuconazole [ISO] 
(RS)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyrontrile 
1H-1,2,4-triazol-1-propanonitrilo, Alfa-[2-(4-clorofenil) etil]-alfa-fenil- 
alpha(2-(4-chlorophenyl)ethyl)-alpha-phenyl-1H-1,2,4-triazole-1-propanentrile 
alpha-[2-(4-chlorophenyl)ethyl]-alpha-phenyl-1h-1,2,4-triazole-1-propanenitrile 
165453-92-9 
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile 
RH 7592 
Literature

Title: Protocol for an electrospray ionization tandem mass spectral product ion library: development and application for identification of 240 pesticides in foods.

Journal: Analytical chemistry 20120703

Title: Environmental behavior of the chiral triazole fungicide fenbuconazole and its chiral metabolites: enantioselective transformation and degradation in soils.

Journal: Environmental science & technology 20120306

Title: Orchard factors associated with resistance and cross resistance to sterol demethylation inhibitor fungicides in populations of Venturia inaequalis from Pennsylvania.

Journal: Phytopathology 20120301

Title: Simultaneous enantioselective determination of triazole fungicides in soil and water by chiral liquid chromatography/tandem mass spectrometry.

Journal: Journal of chromatography. A 20120210

Title: Oligo-DNA custom macroarray for monitoring major pathogenic and non-pathogenic fungi and bacteria in the phyllosphere of apple trees.

Journal: PloS one 20120101

Title: Ovariectomized mouse uterotrophic assay of 36 chemicals.

Journal: The Journal of toxicological sciences 20120101

Title: Residue analysis and degradation studies of fenbuconazole and myclobutanil in strawberry by chiral high-performance liquid chromatography-tandem mass spectrometry.

Journal: Journal of agricultural and food chemistry 20111123

Title: Simultaneous enantioselective determination of fenbuconazole and its main metabolites in soil and water by chiral liquid chromatography/tandem mass spectrometry.

Journal: Journal of chromatography. A 20110923

Title: Enantiomeric separation of triazole fungicides with 3-μm and 5-μml particle chiral columns by reverse-phase high-performance liquid chromatography.

Journal: Chirality 20110701

Title: Comparative impact of artificial selection for fungicide resistance on Beauveria bassiana and Metarhizium brunneum.

Journal: Environmental entomology 20110201

Title: Evaluation of computational docking to identify pregnane X receptor agonists in the ToxCast database.

Journal: Environmental health perspectives 20101001

Title: High levels of miticides and agrochemicals in North American apiaries: implications for honey bee health.

Journal: PloS one 20100101

Title: Toxicity of six novel fungicides and sulphur to Galendromus occidentalis (Acari: Phytoseiidae).

Journal: Experimental & applied acarology 20090101

Title: On-line preconcentration and chiral separation of propiconazole by cyclodextrin-modified micellar electrokinetic chromatography.

Journal: Journal of chromatography. A 20071102

Title: Modulation of aromatase activity and mRNA by various selected pesticides in the human choriocarcinoma JEG-3 cell line.

Journal: Toxicology 20061110

Title: Inhibition of rainbow trout (Oncorhynchus mykiss) P450 aromatase activities in brain and ovarian microsomes by various environmental substances.

Journal: Comparative biochemistry and physiology. Toxicology & pharmacology : CBP 20061101

Title: Activation of alpha- and beta-estrogen receptors by persistent pesticides in reporter cell lines.

Journal: Life sciences 20060815

Title: The effect of fenbuconazole on cell proliferation and enzyme induction in the liver of female CD1 mice.

Journal: Toxicology and applied pharmacology 20060715

Title: Occurrence, Distribution, and Polymerase Chain Reaction-Based Detection of Resistance to Sterol Demethylation Inhibitor Fungicides in Populations of Blumeriella jaapii in Michigan.

Journal: Phytopathology 20060701

Title: Identification of new human pregnane X receptor ligands among pesticides using a stable reporter cell system.

Journal: Toxicological sciences : an official journal of the Society of Toxicology 20060601

Title: Quantification of voriconazole in plasma by liquid chromatography-tandem mass spectrometry.

Journal: Clinical chemistry and laboratory medicine 20050101

Title: Determination of 22 triazole compounds including parent fungicides and metabolites in apples, peaches, flour, and water by liquid chromatography/tandem mass spectrometry.

Journal: Journal of AOAC International 20050101

Title: Altered gene expression in human cells induced by the agricultural chemical Enable.

Journal: Toxicology and industrial health 20040901

Title: Application of liquid chromatography with electrospray tandem mass spectrometry to the determination of a new generation of pesticides in processed fruits and vegetables.

Journal: Journal of chromatography. A 20040521

Title: Sub-lethal effects of a copper sulfate fungicide on development and reproduction in three coccinellid species.

Journal: Journal of insect science (Online) 20030101

Title: The potential for enhanced fungicide resistance in Beauveria bassiana through strain discovery and artificial selection.

Journal: Journal of invertebrate pathology 20021001

Title: Comparative residual toxicities of pesticides to the predator Agistemus industani (Acari: Stigmaeidae) on citrus in Florida.

Journal: Experimental & applied acarology 20010101

Title: Responses of two ladybeetles to eight fungicides used in Florida citrus: implications for biological control.

Journal: Journal of insect science (Online) 20010101

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