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

• ChemBase编号: 374851
• 分子式: C14H16FN3O2S
• 平均质量: 309.3591432
• 单一同位素质量: 309.09472599
• SMILES: c1(n(nc(n1)C)c1cc(F)ccc1)C1CS(=O)(=O)CCC1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1C1CCCS(=O)(=O)C1)C
• InChI: InChI=1S/C14H16FN3O2S/c1-10-16-14(11-4-3-7-21(19,20)9-11)18(17-10)13-6-2-5-12(15)8-13/h2,5-6,8,11H,3-4,7,9H2,1H3
• InChIKey: HACMIMRRHGMRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-[2-(3-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-1λ^6-thiane-1,1-dione
• 别名: 5-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)-1-(3-fluorophenyl)-3-methyl-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): 1.646715
• LogD (pH = 7.4): 1.6467425
• Log P: 1.6467428
• 摩尔折射率: 78.8265 cm^3
• 极化性: 30.64668 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.46
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 2