4-(1H-1,2,4-triazol-3-ylmethyl)benzonitrile

• ChemBase ID: 286793
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: N#Cc1ccc(Cc2n[nH]cn2)cc1
• Canonical SMILES: N#Cc1ccc(cc1)Cc1n[nH]cn1
• InChI: InChI=1S/C10H8N4/c11-6-9-3-1-8(2-4-9)5-10-12-7-13-14-10/h1-4,7H,5H2,(H,12,13,14)
• InChIKey: KEEIWFHXOMZEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-3-ylmethyl)benzonitrile
• IUPAC Traditional name: 4-(1H-1,2,4-triazol-3-ylmethyl)benzonitrile
• Synonyms: 4-((1H-1,2,4-Triazol-3-yl)methyl)benzonitrile

Database IDs

• CAS Number: 112809-25-3
• MDL Number: MFCD07368016
• PubChem SID: 180672324
• PubChem CID: 19003590

CALCULATED PROPERTIES

• Acid pKa: 11.870343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7792367
• LogD (pH = 7.4): 1.7794198
• Log P: 1.7794367
• Molar Refractivity: 53.9874 cm^3
• Polarizability: 19.43627 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%