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

• ChemBase ID: 538354
• Molecular Formular: C8H9N5OS
• Molecular Mass: 223.25496
• Monoisotopic Mass: 223.05278093
• SMILES: c1(nc(n[nH]1)C)C(=O)Nc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)NC(=O)c1[nH]nc(n1)C
• InChI: InChI=1S/C8H9N5OS/c1-4-3-15-8(9-4)11-7(14)6-10-5(2)12-13-6/h3H,1-2H3,(H,9,11,14)(H,10,12,13)
• InChIKey: RZXSHHDZHDWLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.801963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0558842
• LogD (pH = 7.4): 0.42655393
• Log P: 1.0764214
• Molar Refractivity: 57.8278 cm^3
• Polarizability: 20.330458 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -1.66
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2