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

• ChemBase编号: 239638
• 分子式: C16H15N3S
• 平均质量: 281.3754
• 单一同位素质量: 281.0986685
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(cc1)n1c(S)nnc1c1ccccc1C
• InChI: InChI=1S/C16H15N3S/c1-11-7-9-13(10-8-11)19-15(17-18-16(19)20)14-6-4-3-5-12(14)2/h3-10H,1-2H3,(H,18,20)
• InChIKey: FQGBBODJJYQJLO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07364183
• PubChem SID: 164295548
• PubChem CID: 8054615

理论计算性质

• Acid pKa: 8.231901
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0664806
• LogD (pH = 7.4): 4.0094275
• Log P: 4.0673
• 摩尔折射率: 106.8897 cm^3
• 极化性: 33.458378 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.776

产品相关信息

• 纯度: 95%