5-(4-tert-butylphenyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230415
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H25N3S/c1-18(2,3)14-11-9-13(10-12-14)16-19-20-17(22)21(16)15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3,(H,20,22)
• InChIKey: QKYJPEVPLQIUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylphenyl)-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazole-3-thiol
• 别名: 5-(4-tert-Butyl-phenyl)-4-cyclohexyl-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD01442041
• PubChem SID: 164286325
• PubChem CID: 742323

理论计算性质

• Acid pKa: 8.303831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.263831
• LogD (pH = 7.4): 5.21551
• Log P: 5.2645545
• 摩尔折射率: 106.3905 cm^3
• 极化性: 37.150547 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.699

产品相关信息

• 纯度: 95%