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

• ChemBase编号: 341391
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(2-phenylmethanesulfonylphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-methyl-5-(2-phenylmethanesulfonylphenyl)-1,2,4-triazole
• 别名: 5-[2-(benzylsulfonyl)phenyl]-1-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 17.473682
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4562883
• LogD (pH = 7.4): 2.456327
• Log P: 2.4563274
• 摩尔折射率: 107.7703 cm^3
• 极化性: 33.85866 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.95
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4