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

• ChemBase ID: 101292
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1cnn(c1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1Cn1cncn1
• InChI: InChI=1S/C10H8N4/c11-5-9-3-1-2-4-10(9)6-14-8-12-7-13-14/h1-4,7-8H,6H2
• InChIKey: AFAFVWQAHQRISI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 2-(1,2,4-triazol-1-ylmethyl)benzonitrile
• Synonyms: 2-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile

Database IDs

• CAS Number: 876316-41-5
• MDL Number: MFCD09025846
• PubChem SID: 162087522
• PubChem CID: 18525818

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2949332
• LogD (pH = 7.4): 1.2951528
• Log P: 1.2951555
• Molar Refractivity: 64.4697 cm^3
• Polarizability: 19.437849 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%