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

• ChemBase编号: 313441
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: n1(c(=O)[nH]nc1CCC)c1c(SC)cccc1
• Canonical SMILES: CCCc1n[nH]c(=O)n1c1ccccc1SC
• InChI: InChI=1S/C12H15N3OS/c1-3-6-11-13-14-12(16)15(11)9-7-4-5-8-10(9)17-2/h4-5,7-8H,3,6H2,1-2H3,(H,14,16)
• InChIKey: YKWOLGCQUHFZNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637664
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0950685
• LogD (pH = 7.4): 3.0927813
• Log P: 3.0950978
• 摩尔折射率: 69.8267 cm^3
• 极化性: 26.750376 Å^3
• 极化表面积: 44.7 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: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.93
• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4