4-[(4H-1,2,4-triazol-4-yl)methyl]benzonitrile

• ChemBase ID: 810588
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1ncn(c1)Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)Cn1cnnc1
• InChI: InChI=1S/C10H8N4/c11-5-9-1-3-10(4-2-9)6-14-7-12-13-8-14/h1-4,7-8H,6H2
• InChIKey: BCSZNBYWPPFADT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4H-1,2,4-triazol-4-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-(1,2,4-triazol-4-ylmethyl)benzonitrile
• Synonyms: 4-(4-CYANOBENZYL)-1,2,4-TRIAZOLE

Database IDs

• CAS Number: 112809-27-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.698313
• LogD (pH = 7.4): 0.69856626
• Log P: 0.6985695
• Molar Refractivity: 54.4599 cm^3
• Polarizability: 19.446411 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%