2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)acetonitrile

• ChemBase ID: 244880
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: n1c(nn(c1CC#N)C)c1ccccc1
• Canonical SMILES: N#CCc1nc(nn1C)c1ccccc1
• InChI: InChI=1S/C11H10N4/c1-15-10(7-8-12)13-11(14-15)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: AGRHTSRTEOISJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)acetonitrile
• IUPAC Traditional name: 2-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)acetonitrile
• Synonyms: 2-(1-methyl-3-phenyl-1H-1,2,4-triazol-5-yl)acetonitrile

Database IDs

• MDL Number: MFCD22741266
• PubChem SID: 164300790
• PubChem CID: 13117779

CALCULATED PROPERTIES

• Acid pKa: 11.923462
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0532067
• LogD (pH = 7.4): 2.0531955
• Log P: 2.0532084
• Molar Refractivity: 79.3107 cm^3
• Polarizability: 21.810226 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.777

Product Information

• Purity: 95%