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

• ChemBase编号: 677543
• 分子式: C15H18ClN3O2S
• 平均质量: 339.84032
• 单一同位素质量: 339.08082551
• SMILES: n1(c(nc(n1)C)C1CS(=O)(=O)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nc(nc1C1CCCS(=O)(=O)C1)C
• InChI: InChI=1S/C15H18ClN3O2S/c1-11-17-15(13-5-3-7-22(20,21)10-13)19(18-11)9-12-4-2-6-14(16)8-12/h2,4,6,8,13H,3,5,7,9-10H2,1H3
• InChIKey: XEZPLXNMTADURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-{2-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}-1λ^6-thiane-1,1-dione
• 别名: 1-(3-chlorobenzyl)-5-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)-3-methyl-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): 2.138163
• LogD (pH = 7.4): 2.1382246
• Log P: 2.1382253
• 摩尔折射率: 98.5692 cm^3
• 极化性: 33.937466 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: 1.3
• LOG S: -2.79
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3