4-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)amino]benzoic acid

• ChemBase ID: 30376
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: [nH]1c(nnc(c1=O)C)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)Nc1nnc(c(=O)[nH]1)C
• InChI: InChI=1S/C11H10N4O3/c1-6-9(16)13-11(15-14-6)12-8-4-2-7(3-5-8)10(17)18/h2-5H,1H3,(H,17,18)(H2,12,13,15,16)
• InChIKey: GNPSXYPWOCQOSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)amino]benzoic acid
• IUPAC Traditional name: 4-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]benzoic acid
• Synonyms: 4-(6-Methyl-5-oxo-4,5-dihydro-[1,2,4]triazin-3-ylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02978268
• PubChem SID: 160993683
• PubChem CID: 3151785

CALCULATED PROPERTIES

• Acid pKa: 4.594868
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.3056145
• LogD (pH = 7.4): -2.0816097
• Log P: 0.64941686
• Molar Refractivity: 64.28 cm^3
• Polarizability: 23.19072 Å^3
• Polar Surface Area: 103.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false