4-(3-chloro-2-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230045
• 分子式: C14H11ClN4S
• 平均质量: 302.78194
• 单一同位素质量: 302.03929505
• SMILES: n1(c(nnc1S)c1ccncc1)c1c(c(Cl)ccc1)C
• Canonical SMILES: Sc1nnc(n1c1cccc(c1C)Cl)c1ccncc1
• InChI: InChI=1S/C14H11ClN4S/c1-9-11(15)3-2-4-12(9)19-13(17-18-14(19)20)10-5-7-16-8-6-10/h2-8H,1H3,(H,18,20)
• InChIKey: DIAKJXDXERLWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-2-methylphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(3-chloro-2-methylphenyl)-5-(pyridin-4-yl)-1,2,4-triazole-3-thiol
• 别名: 4-(3-Chloro-2-methyl-phenyl)-5-pyridin-4-yl-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD02724835
• PubChem SID: 164285955
• PubChem CID: 748077

理论计算性质

• Acid pKa: 7.508203
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7946565
• LogD (pH = 7.4): 2.5651839
• Log P: 2.8062
• 摩尔折射率: 104.4964 cm^3
• 极化性: 32.600132 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

分子性质

理化性质

• 熔点: 322 - 324°C
• 疏水性(logP): 3.545

产品相关信息

• 纯度: 95%