1-methyl-5-(2-phenylmethanesulfonylphenyl)-1H-1,2,4-triazole

• ChemBase ID: 341391
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: S(=O)(=O)(c1c(c2ncnn2C)cccc1)Cc1ccccc1
• Canonical SMILES: Cn1ncnc1c1ccccc1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C16H15N3O2S/c1-19-16(17-12-18-19)14-9-5-6-10-15(14)22(20,21)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
• InChIKey: AJHZDJOENKZHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(2-phenylmethanesulfonylphenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-methyl-5-(2-phenylmethanesulfonylphenyl)-1,2,4-triazole
• Synonyms: 5-[2-(benzylsulfonyl)phenyl]-1-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.473682
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4562883
• LogD (pH = 7.4): 2.456327
• Log P: 2.4563274
• Molar Refractivity: 107.7703 cm^3
• Polarizability: 33.85866 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: 1.71
• LOG S: -2.95
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4