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

• ChemBase ID: 273891
• Molecular Formular: C9H6N4
• Molecular Mass: 170.17074
• Monoisotopic Mass: 170.05924621
• SMILES: n1(ncnc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1cncn1
• InChI: InChI=1S/C9H6N4/c10-5-8-2-1-3-9(4-8)13-7-11-6-12-13/h1-4,6-7H
• InChIKey: ARARITHHDLOSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381859
• PubChem SID: 164329801
• PubChem CID: 54592960

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.228543
• LogD (pH = 7.4): 1.2286396
• Log P: 1.2286409
• Molar Refractivity: 49.3154 cm^3
• Polarizability: 18.350353 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.657

Product Information

• Purity: 95%