4-cyclopentyl-5-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 307199
• 分子式: C8H13N3S
• 平均质量: 183.27392
• 单一同位素质量: 183.08301843
• SMILES: n1(c(nnc1C)S)C1CCCC1
• Canonical SMILES: Cc1nnc(n1C1CCCC1)S
• InChI: InChI=1S/C8H13N3S/c1-6-9-10-8(12)11(6)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,10,12)
• InChIKey: WWFRRBFPSXAVIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 669755-14-0
• MDL号: MFCD04057345

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3712411
• LogD (pH = 7.4): 1.2709801
• Log P: 1.373224
• 摩尔折射率: 52.4627 cm^3
• 极化性: 19.496466 Å^3
• 极化表面积: 30.71 Å^2