2-(3-methylphenyl)-N-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 382838
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: C(=O)(c1c(c2cc(ccc2)C)cccc1)Nn1cnnc1
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)Nn1cnnc1
• InChI: InChI=1S/C16H14N4O/c1-12-5-4-6-13(9-12)14-7-2-3-8-15(14)16(21)19-20-10-17-18-11-20/h2-11H,1H3,(H,19,21)
• InChIKey: OEDCEZXGDUBTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-N-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: 2-(3-methylphenyl)-N-(1,2,4-triazol-4-yl)benzamide
• Synonyms: 3'-methyl-N-4H-1,2,4-triazol-4-ylbiphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.279929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6505342
• LogD (pH = 7.4): 1.6505721
• Log P: 1.6505727
• Molar Refractivity: 84.3535 cm^3
• Polarizability: 31.600027 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.14
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3