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

• ChemBase编号: 230070
• 分子式: C15H11ClFN3OS
• 平均质量: 335.7837432
• 单一同位素质量: 335.02953889
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)c1cc(c(cc1)F)Cl
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1c1ccc(c(c1)Cl)F)S
• InChI: InChI=1S/C15H11ClFN3OS/c1-21-11-5-2-9(3-6-11)14-18-19-15(22)20(14)10-4-7-13(17)12(16)8-10/h2-8H,1H3,(H,19,22)
• InChIKey: FKIDMRMLXQSYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazole-3-thiol
• 别名: 4-(3-Chloro-4-fluoro-phenyl)-5-(4-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD03150319
• PubChem SID: 164285980
• PubChem CID: 1844981

理论计算性质

• Acid pKa: 7.220785
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.529709
• LogD (pH = 7.4): 3.1559238
• Log P: 3.5377
• 摩尔折射率: 108.2917 cm^3
• 极化性: 33.942986 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.642

产品相关信息

• 纯度: 95%