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

• ChemBase ID: 753866
• Molecular Formular: C12H16N4O3S
• Molecular Mass: 296.34544
• Monoisotopic Mass: 296.09431139
• SMILES: c1(n(cnn1)c1ccc(cc1)OC)CN(S(=O)(=O)C)C
• Canonical SMILES: COc1ccc(cc1)n1cnnc1CN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H16N4O3S/c1-15(20(3,17)18)8-12-14-13-9-16(12)10-4-6-11(19-2)7-5-10/h4-7,9H,8H2,1-3H3
• InChIKey: YCKKQAZYMYEEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6452728
• LogD (pH = 7.4): -0.64521694
• Log P: -0.6452162
• Molar Refractivity: 86.4277 cm^3
• Polarizability: 29.9203 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.25
• LOG S: -2.43
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4