4-[2-(methylsulfanyl)phenyl]-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 692564
• 分子式: C11H11N7OS
• 平均质量: 289.31634
• 单一同位素质量: 289.07457901
• SMILES: n1(c(n[nH]c1=O)Cc1nnn[nH]1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1n1c(n[nH]c1=O)Cc1nnn[nH]1
• InChI: InChI=1S/C11H11N7OS/c1-20-8-5-3-2-4-7(8)18-10(14-15-11(18)19)6-9-12-16-17-13-9/h2-5H,6H2,1H3,(H,15,19)(H,12,13,16,17)
• InChIKey: QXUSPNOODUDHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)phenyl]-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(methylsulfanyl)phenyl]-5-(1H-1,2,3,4-tetrazol-5-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-[2-(methylthio)phenyl]-5-(1H-tetrazol-5-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 2.4875298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17760114
• LogD (pH = 7.4): -0.1962435
• Log P: 1.4176677
• 摩尔折射率: 77.0585 cm^3
• 极化性: 27.80951 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.89
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 4