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

• ChemBase编号: 232610
• 分子式: C19H21N3S
• 平均质量: 323.45514
• 单一同位素质量: 323.14561869
• SMILES: n1(c(nnc1S)c1ccc(C(C)(C)C)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H21N3S/c1-13-5-11-16(12-6-13)22-17(20-21-18(22)23)14-7-9-15(10-8-14)19(2,3)4/h5-12H,1-4H3,(H,21,23)
• InChIKey: WDNKWEOWOOXJIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04618136
• PubChem SID: 164288520
• PubChem CID: 3730040

理论计算性质

• Acid pKa: 8.293589
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2265825
• LogD (pH = 7.4): 5.1766357
• Log P: 5.2273
• 摩尔折射率: 120.5144 cm^3
• 极化性: 38.995636 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): 6.053

产品相关信息

• 纯度: 95%