chempirical

1H-1,2,4-Triazole-5-carbonitrile

C3H2N4CAS 3641-10-994.08 g/mol

Open in Covalent MOL file
NNNHN
Nitrile

Properties

Molecular formula
C3H2N4
Molar mass
94.08 g/mol
Exact mass
94.0279 Da
Melting point
187 °C
logP
-0.32Crippen estimate
Polar surface area
65.4 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
0

Identifiers

CAS number
3641-10-9
SMILES
N#Cc1nc[nH]n1
InChIKey
GUQHFZFTGHNVDG-UHFFFAOYSA-N
InChI
InChI=1S/C3H2N4/c4-1-3-5-2-6-7-3/h2H,(H,5,6,7)

Weigh it out

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

Names and synonyms

4 names
  • s-Triazole-3-carbonitrile
  • 1H-1,2,4-Triazole-3-carbonitrile
  • 3-Cyano-1,2,4-triazole
  • 1,2,4-Triazole-3-carbonitrile

Work with 1H-1,2,4-Triazole-5-carbonitrile

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

2-Pyrimidinecarbonitrile14080-23-042 % similar 5-Chloro-1H-1,2,4-triazole6818-99-138 % similar 4,5-Dicyanoimidazole1122-28-738 % similar 5-Fluoro-2-pyrimidinecarbonitrile38275-55-738 % similar 5-Bromo-2-pyrimidinecarbonitrile38275-57-938 % similar 5-Amino-2-pyrimidinecarbonitrile56621-93-338 % similar 1H-Imidazole-5-carbonitrile57090-88-738 % similar 3-Mercapto-1,2,4-triazole3179-31-537 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook