7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 307402
• Molecular Formular: C6H4N4O3
• Molecular Mass: 180.12096
• Monoisotopic Mass: 180.02834001
• SMILES: n12c(=O)c(c[nH]c1ncn2)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C6H4N4O3/c11-4-3(5(12)13)1-7-6-8-2-9-10(4)6/h1-2H,(H,12,13)(H,7,8,9)
• InChIKey: BVJYXVOQPBYXDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 220493-61-8
• MDL Number: MFCD20502564

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0380363
• LogD (pH = 7.4): -3.8931782
• Log P: -0.39875102
• Molar Refractivity: 42.2953 cm^3
• Polarizability: 14.637809 Å^3
• Polar Surface Area: 97.11 Å^2