1-(4-chlorophenyl)-5-(methanesulfonylmethyl)-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 642676
• Molecular Formular: C13H16ClN3O2S
• Molecular Mass: 313.80304
• Monoisotopic Mass: 313.06517545
• SMILES: c1(nc(nn1c1ccc(cc1)Cl)C(C)C)CS(=O)(=O)C
• Canonical SMILES: Clc1ccc(cc1)n1nc(nc1CS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C13H16ClN3O2S/c1-9(2)13-15-12(8-20(3,18)19)17(16-13)11-6-4-10(14)5-7-11/h4-7,9H,8H2,1-3H3
• InChIKey: NXQBXQCCTBMIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-(methanesulfonylmethyl)-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(4-chlorophenyl)-3-isopropyl-5-(methanesulfonylmethyl)-1,2,4-triazole
• Synonyms: 1-(4-chlorophenyl)-3-isopropyl-5-[(methylsulfonyl)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.888973
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6838217
• LogD (pH = 7.4): 2.6838315
• Log P: 2.6838315
• Molar Refractivity: 80.39 cm^3
• Polarizability: 31.707338 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.75
• LOG S: -2.98
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4