5-(2-chloro-6-methylpyrimidin-4-yl)-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 86691
• 分子式: C13H9Cl2N5S
• 平均质量: 338.21506
• 单一同位素质量: 336.99557167
• SMILES: n1(c2ccc(cc2)Cl)c(nnc1S)c1cc(nc(n1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C13H9Cl2N5S/c1-7-6-10(17-12(15)16-7)11-18-19-13(21)20(11)9-4-2-8(14)3-5-9/h2-6H,1H3,(H,19,21)
• InChIKey: PFFSMZNBTTUIHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-6-methylpyrimidin-4-yl)-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(2-chloro-6-methylpyrimidin-4-yl)-4-(4-chlorophenyl)-1,2,4-triazole-3-thiol
• 别名: 5-(2-chloro-6-methylpyrimidin-4-yl)-4-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD00728927
• PubChem SID: 162073807
• PubChem CID: 2799889

理论计算性质

• Acid pKa: 7.0343013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9456415
• LogD (pH = 7.4): 2.4639306
• Log P: 2.9578
• 摩尔折射率: 107.9945 cm^3
• 极化性: 33.73076 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true