3-{3-methyl-5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 543889
• 分子式: C14H14F3N3O2S
• 平均质量: 345.3400696
• 单一同位素质量: 345.07588236
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1nn(c(n1)c1ccccc1C(F)(F)F)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H14F3N3O2S/c1-9-18-13(11-4-2-3-5-12(11)14(15,16)17)20(19-9)10-6-7-23(21,22)8-10/h2-5,10H,6-8H2,1H3
• InChIKey: XQVDWZORQYILTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-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): 1.9607979
• LogD (pH = 7.4): 1.9608418
• Log P: 1.9608424
• 摩尔折射率: 100.3862 cm^3
• 极化性: 30.292707 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: 1.69
• LOG S: -3.16
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3