2-(2-phenyl-2H-1,2,3-triazol-4-yl)acetonitrile

• ChemBase ID: 258343
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: n1(nc(cn1)CC#N)c1ccccc1
• Canonical SMILES: N#CCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C10H8N4/c11-7-6-9-8-12-14(13-9)10-4-2-1-3-5-10/h1-5,8H,6H2
• InChIKey: AFXYZYXQJOHKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11838907
• PubChem SID: 164314253
• PubChem CID: 39870538

CALCULATED PROPERTIES

• Acid pKa: 10.386869
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0704943
• LogD (pH = 7.4): 1.0700537
• Log P: 1.0705
• Molar Refractivity: 63.5825 cm^3
• Polarizability: 20.032568 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): 1.661

Product Information

• Purity: 95%