1-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid

• ChemBase ID: 255980
• Molecular Formular: C11H11N3O3
• Molecular Mass: 233.22334
• Monoisotopic Mass: 233.08004123
• SMILES: N1=C(NCC(=O)N1c1ccc(cc1)C)C(=O)O
• Canonical SMILES: OC(=O)C1=NN(C(=O)CN1)c1ccc(cc1)C
• InChI: InChI=1S/C11H11N3O3/c1-7-2-4-8(5-3-7)14-9(15)6-12-10(13-14)11(16)17/h2-5H,6H2,1H3,(H,12,13)(H,16,17)
• InChIKey: SFUGUEFIYAPTNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)-6-oxo-4,5-dihydro-1,2,4-triazine-3-carboxylic acid
• Synonyms: 1-(4-methylphenyl)-6-oxo-1,4,5,6-tetrahydro-1,2,4-triazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD10686700
• PubChem SID: 164311890
• PubChem CID: 25312499

CALCULATED PROPERTIES

• Acid pKa: 2.6119192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.015639
• LogD (pH = 7.4): -2.7224898
• Log P: 0.78367895
• Molar Refractivity: 59.2369 cm^3
• Polarizability: 22.373358 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 1.35

Product Information

• Purity: 95%