4-{1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazol-5-yl}-1λ6-thiane-1,1-dione

• ChemBase编号: 514752
• 分子式: C14H17N3O2S2
• 平均质量: 323.43368
• 单一同位素质量: 323.0762188
• SMILES: n1(c(ncn1)C1CCS(=O)(=O)CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)n1ncnc1C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H17N3O2S2/c1-20-13-4-2-12(3-5-13)17-14(15-10-16-17)11-6-8-21(18,19)9-7-11/h2-5,10-11H,6-9H2,1H3
• InChIKey: CXVJCJINEOOBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(methylsulfanyl)phenyl]-1H-1,2,4-triazol-5-yl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{2-[4-(methylsulfanyl)phenyl]-1,2,4-triazol-3-yl}-1λ^6-thiane-1,1-dione
• 别名: 5-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-1-[4-(methylthio)phenyl]-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): 1.4236552
• LogD (pH = 7.4): 1.4236891
• Log P: 1.4236896
• 摩尔折射率: 86.8986 cm^3
• 极化性: 34.05977 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: 1.29
• LOG S: -2.66
• 极化表面积: 64.85 Å^2
• 可自由旋转的化学键: 3