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

• ChemBase编号: 821149
• 分子式: C17H16ClN3O3S
• 平均质量: 377.84524
• 单一同位素质量: 377.06009007
• SMILES: n1(c(nc(n1)c1oc(cc1)C)C1CS(=O)(=O)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1ccc(o1)c1nc(n(n1)c1ccccc1Cl)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H16ClN3O3S/c1-11-6-7-15(24-11)16-19-17(12-8-9-25(22,23)10-12)21(20-16)14-5-3-2-4-13(14)18/h2-7,12H,8-10H2,1H3
• InChIKey: FQLMJGGDPGJJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[2-(2-chlorophenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1λ^6-thiolane-1,1-dione
• 别名: 1-(2-chlorophenyl)-5-(1,1-dioxidotetrahydro-3-thienyl)-3-(5-methyl-2-furyl)-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): 2.6991808
• LogD (pH = 7.4): 2.6991818
• Log P: 2.6991818
• 摩尔折射率: 107.1412 cm^3
• 极化性: 38.163025 Å^3
• 极化表面积: 77.99 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: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.31
• 极化表面积: 77.99 Å^2
• 可自由旋转的化学键: 3