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

• ChemBase编号: 239647
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1(c(nnc1S)c1cc(c(cc1)OC)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(n1c1ccc(cc1)C)S
• InChI: InChI=1S/C17H17N3O2S/c1-11-4-7-13(8-5-11)20-16(18-19-17(20)23)12-6-9-14(21-2)15(10-12)22-3/h4-10H,1-3H3,(H,19,23)
• InChIKey: ZPDHCCBLCVTLJR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01407801
• PubChem SID: 164295557
• PubChem CID: 764326

理论计算性质

• Acid pKa: 7.8879747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0929387
• LogD (pH = 7.4): 2.976395
• Log P: 3.0947
• 摩尔折射率: 114.7749 cm^3
• 极化性: 36.674603 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.356

产品相关信息

• 纯度: 95%