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

• ChemBase编号: 424233
• 分子式: C15H18ClN3O3S
• 平均质量: 355.83972
• 单一同位素质量: 355.07574013
• SMILES: n1(c(nc(n1)C)COc1c(cc(cc1)Cl)C)C1CS(=O)(=O)CC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCc1nc(nn1C1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C15H18ClN3O3S/c1-10-7-12(16)3-4-14(10)22-8-15-17-11(2)18-19(15)13-5-6-23(20,21)9-13/h3-4,7,13H,5-6,8-9H2,1-2H3
• InChIKey: TXJTVMVKJZRGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chloro-2-methylphenoxymethyl)-3-methyl-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[5-(4-chloro-2-methylphenoxymethyl)-3-methyl-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 5-[(4-chloro-2-methylphenoxy)methyl]-1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7912945
• LogD (pH = 7.4): 1.7913132
• Log P: 1.7913134
• 摩尔折射率: 99.5597 cm^3
• 极化性: 34.65342 Å^3
• 极化表面积: 74.08 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.9
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4