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

• ChemBase编号: 239649
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: n1(c(n[nH]c1=S)c1cc(c(c(c1)OC)OC)OC)CC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]c(=S)n1CC
• 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-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 4-ethyl-5-(3,4,5-trimethoxyphenyl)-2H-1,2,4-triazole-3-thione
• 别名: 4-ethyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

登记号

• MDL号: MFCD01465897
• PubChem SID: 164295559
• PubChem CID: 661205

理论计算性质

• Acid pKa: 7.7405233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2893546
• LogD (pH = 7.4): 2.1429906
• Log P: 2.2916558
• 摩尔折射率: 80.8619 cm^3
• 极化性: 30.96033 Å^3
• 极化表面积: 55.32 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): 0.19

产品相关信息

• 纯度: 95%