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

• ChemBase编号: 541019
• 分子式: C13H14FN3O2S
• 平均质量: 295.3325632
• 单一同位素质量: 295.07907592
• SMILES: S1(=O)(=O)CC(Cc2n(ncn2)c2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)n1ncnc1CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H14FN3O2S/c14-11-2-1-3-12(7-11)17-13(15-9-16-17)6-10-4-5-20(18,19)8-10/h1-3,7,9-10H,4-6,8H2
• InChIKey: JSMVHITYABSHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]methyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl}-1λ^6-thiolane-1,1-dione
• 别名: 5-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1-(3-fluorophenyl)-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): 0.7601206
• LogD (pH = 7.4): 0.76016045
• Log P: 0.7601609
• 摩尔折射率: 74.2532 cm^3
• 极化性: 28.892601 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: 0.66
• LOG S: -1.92
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3