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

• ChemBase编号: 312227
• 分子式: C9H8N4O2
• 平均质量: 204.18542
• 单一同位素质量: 204.06472552
• SMILES: c1([nH]c(=O)cnn1)Nc1c(O)cccc1
• Canonical SMILES: Oc1ccccc1Nc1nncc(=O)[nH]1
• InChI: InChI=1S/C9H8N4O2/c14-7-4-2-1-3-6(7)11-9-12-8(15)5-10-13-9/h1-5,14H,(H2,11,12,13,15)
• InChIKey: MVDXJZUDSPVVFR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 857492-03-6
• MDL号: MFCD08732561

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.7202671
• LogD (pH = 7.4): 0.6749041
• Log P: 0.7208863
• 摩尔折射率: 54.515 cm^3
• 极化性: 19.58963 Å^3
• 极化表面积: 86.08 Å^2