N-[4-methyl-2-(4H-1,2,4-triazol-4-yl)phenyl]benzamide

• ChemBase ID: 439946
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: n1(c2c(NC(=O)c3ccccc3)ccc(c2)C)cnnc1
• Canonical SMILES: Cc1ccc(c(c1)n1cnnc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H14N4O/c1-12-7-8-14(15(9-12)20-10-17-18-11-20)19-16(21)13-5-3-2-4-6-13/h2-11H,1H3,(H,19,21)
• InChIKey: DNOGAWZLUBPLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methyl-2-(4H-1,2,4-triazol-4-yl)phenyl]benzamide
• IUPAC Traditional name: N-[4-methyl-2-(1,2,4-triazol-4-yl)phenyl]benzamide
• Synonyms: N-[4-methyl-2-(4H-1,2,4-triazol-4-yl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988219
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3811326
• LogD (pH = 7.4): 2.381263
• Log P: 2.381265
• Molar Refractivity: 94.7973 cm^3
• Polarizability: 30.909924 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: 1.91
• LOG S: -2.86
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3