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

• ChemBase编号: 462667
• 分子式: C10H16F3N3S2
• 平均质量: 299.3793496
• 单一同位素质量: 299.07377419
• SMILES: n1(c(nc(n1)CCSC)C(SC)C)CC(F)(F)F
• Canonical SMILES: CSCCc1nc(n(n1)CC(F)(F)F)C(SC)C
• InChI: InChI=1S/C10H16F3N3S2/c1-7(18-3)9-14-8(4-5-17-2)15-16(9)6-10(11,12)13/h7H,4-6H2,1-3H3
• InChIKey: QCCDVGQRRKICKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3885264
• LogD (pH = 7.4): 3.388554
• Log P: 3.3885546
• 摩尔折射率: 82.706 cm^3
• 极化性: 26.304699 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.77
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 7