1-(3-chloro-4-fluorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazole

• ChemBase编号: 597917
• 分子式: C11H11ClFN3O2S
• 平均质量: 303.7403432
• 单一同位素质量: 303.02445351
• SMILES: n1(c(ncn1)CCS(=O)(=O)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1Cl)n1ncnc1CCS(=O)(=O)C
• InChI: InChI=1S/C11H11ClFN3O2S/c1-19(17,18)5-4-11-14-7-15-16(11)8-2-3-10(13)9(12)6-8/h2-3,6-7H,4-5H2,1H3
• InChIKey: UYZXGUJMTGYYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-5-(2-methanesulfonylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-5-(2-methanesulfonylethyl)-1,2,4-triazole
• 别名: 1-(3-chloro-4-fluorophenyl)-5-[2-(methylsulfonyl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0318767
• LogD (pH = 7.4): 1.0319148
• Log P: 1.0319153
• 摩尔折射率: 71.646 cm^3
• 极化性: 27.913351 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: 1.47
• LOG S: -2.67
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4