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

• ChemBase ID: 277897
• Molecular Formular: C10H8N4
• Molecular Mass: 184.19732
• Monoisotopic Mass: 184.07489628
• SMILES: c1(nnc([nH]1)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C10H8N4/c1-7-12-10(14-13-7)9-4-2-3-8(5-9)6-11/h2-5H,1H3,(H,12,13,14)
• InChIKey: UVWHAYCHLAHEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11215116
• PubChem SID: 164333807
• PubChem CID: 21357840

CALCULATED PROPERTIES

• Acid pKa: 10.515441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8968684
• LogD (pH = 7.4): 0.89794457
• Log P: 0.8982553
• Molar Refractivity: 64.4929 cm^3
• Polarizability: 20.122988 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.937

Product Information

• Purity: 95%