3-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 651522
• 分子式: C9H12F3N3O2S
• 平均质量: 283.2706896
• 单一同位素质量: 283.0602323
• SMILES: n1(c(nc(n1)C)C1CS(=O)(=O)CC1)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)C1CCS(=O)(=O)C1)CC(F)(F)F
• InChI: InChI=1S/C9H12F3N3O2S/c1-6-13-8(7-2-3-18(16,17)4-7)15(14-6)5-9(10,11)12/h7H,2-5H2,1H3
• InChIKey: IRWXFFOZIPJDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37510985
• LogD (pH = 7.4): 0.3751667
• Log P: 0.37516743
• 摩尔折射率: 70.0009 cm^3
• 极化性: 22.108337 Å^3
• 极化表面积: 64.85 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: 0
• Log P: -0.17
• LOG S: -1.12
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3