3-{3-[(2,6-dichlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 841910
• 分子式: C15H17Cl2N3O2S
• 平均质量: 374.28538
• 单一同位素质量: 373.04185316
• SMILES: c1(nc(nn1CC)Cc1c(Cl)cccc1Cl)C1CS(=O)(=O)CC1
• Canonical SMILES: CCn1nc(nc1C1CCS(=O)(=O)C1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C15H17Cl2N3O2S/c1-2-20-15(10-6-7-23(21,22)9-10)18-14(19-20)8-11-12(16)4-3-5-13(11)17/h3-5,10H,2,6-9H2,1H3
• InChIKey: PFZIGUUGWMBNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(2,6-dichlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl}-1λ^6-thiolane-1,1-dione
• 别名: 3-(2,6-dichlorobenzyl)-5-(1,1-dioxidotetrahydro-3-thienyl)-1-ethyl-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): 2.7121935
• LogD (pH = 7.4): 2.7122343
• Log P: 2.7122347
• 摩尔折射率: 103.6309 cm^3
• 极化性: 35.868805 Å^3
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.67
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 4