N-{[4-(3,4-dimethylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

• ChemBase ID: 589462
• Molecular Formular: C13H18N4O3S
• Molecular Mass: 310.37202
• Monoisotopic Mass: 310.10996146
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H18N4O3S/c1-9-5-6-11(7-10(9)2)17-12(14-15-13(17)18)8-16(3)21(4,19)20/h5-7H,8H2,1-4H3,(H,15,18)
• InChIKey: VVVRUZZXGWCBNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3,4-dimethylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{[4-(3,4-dimethylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• Synonyms: N-{[4-(3,4-dimethylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.990148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9619206
• LogD (pH = 7.4): 0.9518704
• Log P: 0.9620505
• Molar Refractivity: 79.2235 cm^3
• Polarizability: 30.772396 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.5
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 3