5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 86714
• 分子式: C8H6Cl2N4S
• 平均质量: 261.13104
• 单一同位素质量: 259.96902257
• SMILES: n1(c(nnc1S)c1cc(nc(c1)Cl)Cl)C
• Canonical SMILES: Clc1nc(Cl)cc(c1)c1nnc(n1C)S
• InChI: InChI=1S/C8H6Cl2N4S/c1-14-7(12-13-8(14)15)4-2-5(9)11-6(10)3-4/h2-3H,1H3,(H,13,15)
• InChIKey: YBXITHVYKIYFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dichloropyridin-4-yl)-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(2,6-dichloropyridin-4-yl)-4-methyl-1,2,4-triazole-3-thiol
• 别名: 5-(2,6-dichloro-4-pyridyl)-4-methyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD00833033
• PubChem SID: 162073830
• PubChem CID: 737277

理论计算性质

• Acid pKa: 6.773897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3292947
• LogD (pH = 7.4): 1.6965631
• Log P: 2.3509989
• 摩尔折射率: 76.2857 cm^3
• 极化性: 24.407438 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true