4-[3-(4-methanesulfonylphenyl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 765412
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: S(=O)(=O)(c1ccc(c2cc(n3cnnc3)ccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H13N3O2S/c1-21(19,20)15-7-5-12(6-8-15)13-3-2-4-14(9-13)18-10-16-17-11-18/h2-11H,1H3
• InChIKey: KQRGGIMJYOHENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-methanesulfonylphenyl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[3-(4-methanesulfonylphenyl)phenyl]-1,2,4-triazole
• 别名: 4-[4'-(methylsulfonyl)biphenyl-3-yl]-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.698277
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2633568
• LogD (pH = 7.4): 1.2634908
• Log P: 1.2634926
• 摩尔折射率: 93.3624 cm^3
• 极化性: 33.462334 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.46
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3