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

• ChemBase ID: 263089
• Molecular Formular: C11H10N4
• Molecular Mass: 198.2239
• Monoisotopic Mass: 198.09054634
• SMILES: n1(c(nnc1CC#N)c1ccccc1)C
• Canonical SMILES: N#CCc1nnc(n1C)c1ccccc1
• InChI: InChI=1S/C11H10N4/c1-15-10(7-8-12)13-14-11(15)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QXXMSMLSUDUAEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445212
• PubChem SID: 164318999
• PubChem CID: 9267093

CALCULATED PROPERTIES

• Acid pKa: 11.976832
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2159148
• LogD (pH = 7.4): 1.2159997
• Log P: 1.2160125
• Molar Refractivity: 68.9914 cm^3
• Polarizability: 21.814625 Å^3
• Polar Surface Area: 54.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.439

Product Information

• Purity: 95%