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

• ChemBase编号: 397140
• 分子式: C14H17N3O2S
• 平均质量: 291.36868
• 单一同位素质量: 291.1041478
• SMILES: n1(c(nc(n1)C)C1CS(=O)(=O)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1nn(c(n1)C1CCS(=O)(=O)C1)c1ccccc1C
• InChI: InChI=1S/C14H17N3O2S/c1-10-5-3-4-6-13(10)17-14(15-11(2)16-17)12-7-8-20(18,19)9-12/h3-6,12H,7-9H2,1-2H3
• InChIKey: GPRNVDVLHVBUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-methyl-1-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-methyl-2-(2-methylphenyl)-1,2,4-triazol-3-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1-(2-methylphenyl)-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): 1.5793122
• LogD (pH = 7.4): 1.5793395
• Log P: 1.5793399
• 摩尔折射率: 79.0503 cm^3
• 极化性: 30.862312 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: 1.18
• LOG S: -2.33
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 2