N-(2,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 341385
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(nc(n[nH]1)C)C(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)c1[nH]nc(n1)C
• InChI: InChI=1S/C12H14N4O/c1-7-4-5-10(8(2)6-7)14-12(17)11-13-9(3)15-16-11/h4-6H,1-3H3,(H,14,17)(H,13,15,16)
• InChIKey: PDKJPBLHFPCSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-5-methyl-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-(2,4-dimethylphenyl)-3-methyl-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8355412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5842702
• LogD (pH = 7.4): 1.9767945
• Log P: 2.6033137
• Molar Refractivity: 68.637 cm^3
• Polarizability: 24.17783 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.98
• LOG S: -2.57
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2