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

• ChemBase ID: 825018
• Molecular Formular: C12H16N4O4S
• Molecular Mass: 312.34484
• Monoisotopic Mass: 312.08922601
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H16N4O4S/c1-15(21(3,18)19)8-11-13-14-12(17)16(11)9-6-4-5-7-10(9)20-2/h4-7H,8H2,1-3H3,(H,14,17)
• InChIKey: NDTRYQUXAGQVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.982988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22259559
• LogD (pH = 7.4): -0.23281056
• Log P: -0.22246353
• Molar Refractivity: 75.6043 cm^3
• Polarizability: 29.818256 Å^3
• Polar Surface Area: 91.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -2.94
• Polar Surface Area: 97.29 Å^2
• Rotatable Bonds: 4