4-benzyl-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 240083
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: n1(c(n[nH]c1=S)c1cc(c(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]c(=S)n1Cc1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-21-14-9-8-13(10-15(14)22-2)16-18-19-17(23)20(16)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,23)
• InChIKey: IIDFAXMMSCHQJR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01242676
• PubChem SID: 164295993
• PubChem CID: 701679

理论计算性质

• Acid pKa: 7.7312174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8146412
• LogD (pH = 7.4): 3.6657007
• Log P: 3.8169923
• 摩尔折射率: 94.2627 cm^3
• 极化性: 36.181183 Å^3
• 极化表面积: 46.09 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): 1.787

产品相关信息

• 纯度: 95%