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

C₁₀H₈N₄CAS 112809-25-3184.20 g/mol

Open in Covalent MOL file

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 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
4-(1,2,4-Triazol-1-ylmethyl)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-Aminobenzyl)-1,2,4-triazole119192-10-858 % similar 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-(Hydroxymethyl)benzonitrile874-89-543 % similar 4-Cyanobenzylamine10406-25-442 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,2-Di(pyridin-4-yl)diazene2632-99-7 5-Amino-1-phenyl-1H-pyrazole-4-carbonitrile5334-43-0

Elsewhere

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