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

• ChemBase编号: 230417
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)C1CCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCC1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H23N3S/c1-17(2,3)13-10-8-12(9-11-13)15-18-19-16(21)20(15)14-6-4-5-7-14/h8-11,14H,4-7H2,1-3H3,(H,19,21)
• InChIKey: ICBSLLZHARYRNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03656332
• PubChem SID: 164286327
• PubChem CID: 2387105

理论计算性质

• Acid pKa: 8.277064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8192205
• LogD (pH = 7.4): 4.7680173
• Log P: 4.819986
• 摩尔折射率: 101.7895 cm^3
• 极化性: 35.304928 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: true

分子性质

理化性质

• 疏水性(logP): 5.14

产品相关信息

• 纯度: 95%