Home Pyridines 1105198-01-3
1105198-01-3,MFCD16652898
Catalog No.:AA01AQF9
1105198-01-3 | 1-(3,4-DIMETHYLPHENYL)-4-ISOPROPYL-1H-PYRAZOLO[3,4-D]PYRIDAZINE-7-THIOL
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Technical Information
Catalog Number:
AA01AQF9
Chemical Name:
1-(3,4-DIMETHYLPHENYL)-4-ISOPROPYL-1H-PYRAZOLO[3,4-D]PYRIDAZINE-7-THIOL
CAS Number:
1105198-01-3
Molecular Formula:
C16H18N4S
Molecular Weight:
298.4059
MDL Number:
MFCD16652898
IUPAC Name:
1-(3,4-dimethylphenyl)-4-propan-2-yl-6H-pyrazolo[3,4-d]pyridazine-7-thione
InChI:
InChI=1S/C16H18N4S/c1-9(2)14-13-8-17-20(15(13)16(21)19-18-14)12-6-5-10(3)11(4)7-12/h5-9H,1-4H3,(H,19,21)
InChI Key:
OQQVCBBDMDGQDA-UHFFFAOYSA-N
SMILES:
CC(c1nnc(c2c1cnn2c1ccc(c(c1)C)C)S)C
Properties
Computed Properties
 
Complexity:
448  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.125g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
298.408g/mol
Monoisotopic Mass:
298.125g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
74.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7  

Synonyms
 
1-(3,4-dimethylphenyl)-4-isopropyl-1H-pyrazolo[3,4-d]pyridazine-7-thiol 
1105198-01-3 
ZINC26421774 
AKOS005206683 
F2135-0865 
1-(3,4-dimethylphenyl)-4-isopropylpyrazolo[3,4-d]pyridazine-7-thiol 
Literature
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