5-{4-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 853644
• 分子式: C12H11N5O2S
• 平均质量: 289.31304
• 单一同位素质量: 289.06334562
• SMILES: n1c([nH]nc1SC)c1ccc(C2C(=O)NC(=O)N2)cc1
• Canonical SMILES: CSc1n[nH]c(n1)c1ccc(cc1)C1NC(=O)NC1=O
• InChI: InChI=1S/C12H11N5O2S/c1-20-12-14-9(16-17-12)7-4-2-6(3-5-7)8-10(18)15-11(19)13-8/h2-5,8H,1H3,(H,14,16,17)(H2,13,15,18,19)
• InChIKey: VRQJMJOOSQRYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{4-[5-(methylsulfanyl)-2H-1,2,4-triazol-3-yl]phenyl}imidazolidine-2,4-dione
• 别名: 5-{4-[3-(methylthio)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.417465
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4351313
• LogD (pH = 7.4): 1.3965424
• Log P: 1.4356467
• 摩尔折射率: 86.072 cm^3
• 极化性: 28.690458 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.15
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3