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

• ChemBase编号: 86563
• 分子式: C14H10Cl2N4OS
• 平均质量: 353.2264
• 单一同位素质量: 351.99523732
• SMILES: n1(c2ccccc2)c(nnc1O)SCc1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(CSc2nnc(n2c2ccccc2)O)cc(n1)Cl
• InChI: InChI=1S/C14H10Cl2N4OS/c15-11-6-9(7-12(16)17-11)8-22-14-19-18-13(21)20(14)10-4-2-1-3-5-10/h1-7H,8H2,(H,18,21)
• InChIKey: XTBBYRBHQBKWLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00108546
• PubChem SID: 162073679
• PubChem CID: 2799388

理论计算性质

• Acid pKa: 8.315915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.265265
• LogD (pH = 7.4): 4.218595
• Log P: 4.2659
• 摩尔折射率: 102.1461 cm^3
• 极化性: 34.652996 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true