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1019-95-0,MFCD03837854
Catalog No.:AA0005T4
1019-95-0 | Ethyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate
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  • Technical Information
  • Properties
  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA0005T4
Chemical Name:
Ethyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate
CAS Number:
1019-95-0
Molecular Formula:
C11H11N3O2
Molecular Weight:
217.2239
MDL Number:
MFCD03837854
IUPAC Name:
ethyl 1-phenyl-1,2,4-triazole-3-carboxylate
InChI:
InChI=1S/C11H11N3O2/c1-2-16-11(15)10-12-8-14(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChI Key:
XBTNIWJUEHOJSL-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ncn(n1)c1ccccc1
Properties
Computed Properties
 
Complexity:
241  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
217.085g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
217.228g/mol
Monoisotopic Mass:
217.085g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  

Synonyms
 
ethyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate 
1019-95-0 
CCG-129304 
MCULE-5480639277 
NE21066 
RL00102 
IDI1_026888 
AJ-56890 
DB-058743 
FT-0718083 
ethyl 1-phenyl-1,2,4-triazole-3-carboxylate 
J-520554 
1-phenyl-1H-[1,2,4]triazole-3-carboxylic acid ethyl ester 
BRD-K03450706-001-01-4 
ethyl 1-phenyl-1H-[1,2,4]TRIAZOLE-3-carboxylate 
1H-1,2,4-Triazole-3-carboxylic acid, 1-phenyl-, ethyl ester 
CID6621748 
ChemDiv3_008978 
AC1O7UFY 
DTXSID10425083 
HMS1498I02 
ZINC6822798 
CE-730 
AKOS001788370 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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