4-(4-chlorophenyl)-5-{[(2,6-dichloropyrimidin-4-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-ol

• ChemBase编号: 86808
• 分子式: C13H8Cl3N5OS
• 平均质量: 388.65952
• 单一同位素质量: 386.95151394
• SMILES: n1(c2ccc(cc2)Cl)c(nnc1O)SCc1nc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(SCc2cc(Cl)nc(n2)Cl)nnc1O
• InChI: InChI=1S/C13H8Cl3N5OS/c14-7-1-3-9(4-2-7)21-12(22)19-20-13(21)23-6-8-5-10(15)18-11(16)17-8/h1-5H,6H2,(H,19,22)
• InChIKey: BCQPYXDVEZPUMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-5-{[(2,6-dichloropyrimidin-4-yl)methyl]sulfanyl}-4H-1,2,4-triazol-3-ol
• IUPAC传统名: 4-(4-chlorophenyl)-5-{[(2,6-dichloropyrimidin-4-yl)methyl]sulfanyl}-1,2,4-triazol-3-ol
• 别名: 4-(4-chlorophenyl)-5-{[(2,6-dichloropyrimidin-4-yl)methyl]thio}-4H-1,2,4-triazol-3-ol

登记号

• MDL号: MFCD00278590
• PubChem SID: 162073924
• PubChem CID: 2800336

理论计算性质

• Acid pKa: 8.30694
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.878952
• LogD (pH = 7.4): 3.8313656
• Log P: 3.8796
• 摩尔折射率: 104.9808 cm^3
• 极化性: 35.789547 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true