chempirical

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile

C10H8N4CAS 112809-25-3184.20 g/mol

Open in Covalent MOL file
NNNN
Nitrile

Properties

Molecular formula
C10H8N4
Molar mass
184.20 g/mol
Exact mass
184.0749 Da
Melting point
108–110 °C
logP
1.20Crippen estimate
Polar surface area
54.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
112809-25-3
SMILES
N#Cc1ccc(Cn2cncn2)cc1
InChIKey
HQLYWHSJALKYOV-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-8-12-7-13-14/h1-4,7-8H,6H2

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Names and synonyms

6 names
  • Benzonitrile, 4-(1H-1,2,4-triazol-1-ylmethyl)-
  • 4-1-(1,2,4-Triazolyl)-methyl-benzonitrile
  • 4-[(1H-1,2,4-Triazol-1-yl)methyl]benzonitrile
  • 4-2[1-(1,2,4-Triazol-1-yl)methyl]benzonitrile
  • 1-(4-Cyanobenzyl)-1,2,4-triazole
  • 4-[(1,2,4-Triazol-1-yl)methyl]benzonitrile

Work with 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-[(4-Hydrazinylphenyl)methyl]-1H-1,2,4-triazole hydrochloride (1:2)212248-62-951 % similar Letrozole112809-51-550 % similar 1-(4-Nitrobenzyl)-1H-1,2,4-triazole119192-09-550 % similar Anastrozole120511-73-147 % similar 4,4'-(1-Methylene) bis-benzonitrile10466-37-245 % similar 4-Cyanobenzylamine10406-25-442 % similar 4-Cyanobenzyl bromide17201-43-342 % similar 4-Ethylbenzonitrile25309-65-342 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile5334-43-0

Elsewhere

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