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

• ChemBase编号: 27848
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)CC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1CC)S
• InChI: InChI=1S/C13H17N3O3S/c1-5-16-12(14-15-13(16)20)8-6-9(17-2)11(19-4)10(7-8)18-3/h6-7H,5H2,1-4H3,(H,15,20)
• InChIKey: GSWUODWZESJTSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01541509
• PubChem SID: 160991155
• PubChem CID: 661205

理论计算性质

• Acid pKa: 7.6693115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8011396
• LogD (pH = 7.4): 1.6257653
• Log P: 1.8040218
• 摩尔折射率: 90.8486 cm^3
• 极化性: 30.772408 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

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false