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

• ChemBase ID: 865209
• Molecular Formular: C11H13ClN4O2S
• Molecular Mass: 300.76452
• Monoisotopic Mass: 300.04477436
• SMILES: c1(n(c2cc(Cl)ccc2)cnn1)CN(S(=O)(=O)C)C
• Canonical SMILES: Clc1cccc(c1)n1cnnc1CN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H13ClN4O2S/c1-15(19(2,17)18)7-11-14-13-8-16(11)10-5-3-4-9(12)6-10/h3-6,8H,7H2,1-2H3
• InChIKey: QNUGRXBLTCZKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.116443194
• LogD (pH = 7.4): 0.11649898
• Log P: 0.11649969
• Molar Refractivity: 84.7693 cm^3
• Polarizability: 29.296398 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.92
• LOG S: -3.03
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3