5-methyl-4-(3-methylcyclohexyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 244171
• 分子式: C10H17N3S
• 平均质量: 211.32708
• 单一同位素质量: 211.11431856
• SMILES: n1(c(nnc1C)S)C1CC(CCC1)C
• Canonical SMILES: CC1CCCC(C1)n1c(C)nnc1S
• InChI: InChI=1S/C10H17N3S/c1-7-4-3-5-9(6-7)13-8(2)11-12-10(13)14/h7,9H,3-6H2,1-2H3,(H,12,14)
• InChIKey: JVCUKOSWNXMSJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(3-methylcyclohexyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-methyl-4-(3-methylcyclohexyl)-1,2,4-triazole-3-thiol
• 别名: 5-methyl-4-(3-methylcyclohexyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD12166493
• PubChem SID: 164300081
• PubChem CID: 43370570

理论计算性质

• Acid pKa: 8.090026
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.103219
• LogD (pH = 7.4): 2.0274322
• Log P: 2.1048117
• 摩尔折射率: 61.6123 cm^3
• 极化性: 23.174208 Å^3
• 极化表面积: 30.71 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: 129 - 131°C
• 疏水性(logP): 2.713

产品相关信息

• 纯度: 95%