4-[2-(1-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 768926
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(n(ncn1)c1ccccc1)c1c(N2CCS(=O)(=O)CC2)cccc1
• Canonical SMILES: O=S1(=O)CCN(CC1)c1ccccc1c1ncnn1c1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c23-25(24)12-10-21(11-13-25)17-9-5-4-8-16(17)18-19-14-20-22(18)15-6-2-1-3-7-15/h1-9,14H,10-13H2
• InChIKey: HJYNYDAKZLASGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-phenyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-[2-(2-phenyl-1,2,4-triazol-3-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• 别名: 4-[2-(1-phenyl-1H-1,2,4-triazol-5-yl)phenyl]thiomorpholine 1,1-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1656747
• LogD (pH = 7.4): 2.165715
• Log P: 2.1657157
• 摩尔折射率: 108.7258 cm^3
• 极化性: 38.736774 Å^3
• 极化表面积: 68.09 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: 1.52
• LOG S: -3.08
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3