5-oxo-1H,5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 31906
• Molecular Formular: C6H4N4O3
• Molecular Mass: 180.12096
• Monoisotopic Mass: 180.02834001
• SMILES: n12c(=O)c(cnc1[nH]nc2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2n(c1=O)cn[nH]2
• InChI: InChI=1S/C6H4N4O3/c11-4-3(5(12)13)1-7-6-9-8-2-10(4)6/h1-2H,(H,7,9)(H,12,13)
• InChIKey: ZLECSPGQMXYNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1H,5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 5-oxo-1H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
• Synonyms: 5-Oxo-1,5-dihydro-[1,2,4]triazolo[4,3-a]-pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD07801341
• PubChem SID: 160995213
• PubChem CID: 7454233

CALCULATED PROPERTIES

• Acid pKa: 3.3680053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8581395
• LogD (pH = 7.4): -4.1514654
• Log P: -0.73997635
• Molar Refractivity: 50.2481 cm^3
• Polarizability: 14.672039 Å^3
• Polar Surface Area: 94.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false