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

• ChemBase编号: 312344
• 分子式: C10H10N4O2
• 平均质量: 218.212
• 单一同位素质量: 218.08037558
• SMILES: n1c(c(n[nH]c1=O)C)Nc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1Nc1nc(=O)[nH]nc1C
• InChI: InChI=1S/C10H10N4O2/c1-6-9(12-10(16)14-13-6)11-7-4-2-3-5-8(7)15/h2-5,15H,1H3,(H2,11,12,14,16)
• InChIKey: ZJSAINOYLVWGGA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 685551-55-7
• MDL号: MFCD20503048

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.63348174
• LogD (pH = 7.4): 0.6273452
• Log P: 0.6335653
• 摩尔折射率: 58.8047 cm^3
• 极化性: 21.418228 Å^3
• 极化表面积: 86.08 Å^2