3-[(2-hydroxyphenyl)amino]-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase编号: 312491
• 分子式: C10H10N4O2
• 平均质量: 218.212
• 单一同位素质量: 218.08037558
• SMILES: [nH]1c(nnc(c1=O)C)Nc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1Nc1nnc(c(=O)[nH]1)C
• InChI: InChI=1S/C10H10N4O2/c1-6-9(16)12-10(14-13-6)11-7-4-2-3-5-8(7)15/h2-5,15H,1H3,(H2,11,12,14,16)
• InChIKey: ZPAKDBICYBWQCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyphenyl)amino]-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC传统名: 3-[(2-hydroxyphenyl)amino]-6-methyl-4H-1,2,4-triazin-5-one
• 别名: 3-[(2-hydroxyphenyl)amino]-6-methyl-1,2,4-triazin-5(4H)-one

登记号

• CAS号: 878668-66-7
• MDL号: MFCD20503051

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6875794
• LogD (pH = 7.4): 0.6374514
• Log P: 0.6882686
• 摩尔折射率: 59.0047 cm^3
• 极化性: 21.41762 Å^3
• 极化表面积: 86.08 Å^2