1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 714684
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: n1c(n(nc1CCSC)CC)C1CCOCC1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCOCC1)CC
• InChI: InChI=1S/C12H21N3OS/c1-3-15-12(10-4-7-16-8-5-10)13-11(14-15)6-9-17-2/h10H,3-9H2,1-2H3
• InChIKey: MJVFQCRTHRPRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-ethyl-3-[2-(methylthio)ethyl]-5-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0188136
• LogD (pH = 7.4): 2.0191553
• Log P: 2.0191596
• 摩尔折射率: 83.7811 cm^3
• 极化性: 27.460947 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.09
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5