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

• ChemBase编号: 230241
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1(c(nnc1S)c1ccc(cc1)C)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1c(S)nnc1c1ccc(cc1)C)OC
• InChI: InChI=1S/C17H17N3O2S/c1-11-4-6-12(7-5-11)16-18-19-17(23)20(16)14-10-13(21-2)8-9-15(14)22-3/h4-10H,1-3H3,(H,19,23)
• InChIKey: JOCYNQKJRCKAPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazole-3-thiol
• 别名: 4-(2,5-Dimethoxy-phenyl)-5-p-tolyl-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD02854322
• PubChem SID: 164286151
• PubChem CID: 2346399

理论计算性质

• Acid pKa: 7.916813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0930486
• LogD (pH = 7.4): 2.9830425
• Log P: 3.0947
• 摩尔折射率: 114.7749 cm^3
• 极化性: 36.67992 Å^3
• 极化表面积: 49.17 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): 4.182

产品相关信息

• 纯度: 95%