5-ethyl-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 307200
• 分子式: C10H11N3S
• 平均质量: 205.27944
• 单一同位素质量: 205.06736837
• SMILES: n1(c(nnc1CC)S)c1ccccc1
• Canonical SMILES: CCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C10H11N3S/c1-2-9-11-12-10(14)13(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
• InChIKey: CEQSRCVNBFGKSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-ethyl-4-phenyl-1,2,4-triazole-3-thiol
• 别名: 5-ethyl-4-phenyl-4H-1,2,4-triazole-3-thiol

登记号

• CAS号: 29448-76-8
• MDL号: MFCD04057241

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3755322
• LogD (pH = 7.4): 2.2876387
• Log P: 2.3770163
• 摩尔折射率: 70.7733 cm^3
• 极化性: 23.211674 Å^3
• 极化表面积: 30.71 Å^2