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

• ChemBase编号: 239650
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: n1(c(n[nH]c1=S)c1cc(c(c(c1)OC)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]c(=S)n1c1ccccc1
• InChI: InChI=1S/C17H17N3O3S/c1-21-13-9-11(10-14(22-2)15(13)23-3)16-18-19-17(24)20(16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,19,24)
• InChIKey: JUOJRUNKJAFMSP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00129466
• PubChem SID: 164295560
• PubChem CID: 716384

理论计算性质

• Acid pKa: 7.2109036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5850718
• LogD (pH = 7.4): 3.2347598
• Log P: 3.5928063
• 摩尔折射率: 95.8909 cm^3
• 极化性: 36.848682 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): 1.88

产品相关信息

• 纯度: 95%