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

• ChemBase编号: 239652
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)c1ccc(cc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1c1ccc(cc1)C)S
• InChI: InChI=1S/C18H19N3O3S/c1-11-5-7-13(8-6-11)21-17(19-20-18(21)25)12-9-14(22-2)16(24-4)15(10-12)23-3/h5-10H,1-4H3,(H,20,25)
• InChIKey: BDLQMACZZDLBTB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01815684
• PubChem SID: 164295562
• PubChem CID: 1396566

理论计算性质

• Acid pKa: 7.7961807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8398376
• LogD (pH = 7.4): 2.7002378
• Log P: 2.842
• 摩尔折射率: 121.2381 cm^3
• 极化性: 39.18744 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.069

产品相关信息

• 纯度: 95%