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

• ChemBase ID: 259061
• Molecular Formular: C12H8N4O3
• Molecular Mass: 256.21692
• Monoisotopic Mass: 256.05964014
• SMILES: n12c(nc(n1)C(=O)O)[nH]c(cc2=O)c1ccccc1
• Canonical SMILES: OC(=O)c1nn2c(n1)[nH]c(cc2=O)c1ccccc1
• InChI: InChI=1S/C12H8N4O3/c17-9-6-8(7-4-2-1-3-5-7)13-12-14-10(11(18)19)15-16(9)12/h1-6H,(H,18,19)(H,13,14,15)
• InChIKey: NRMOOPDXYOLKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04628465
• PubChem SID: 164314971
• PubChem CID: 2858243

CALCULATED PROPERTIES

• Acid pKa: 3.7888818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.007949304
• LogD (pH = 7.4): -1.5787274
• Log P: 1.7217487
• Molar Refractivity: 68.8212 cm^3
• Polarizability: 24.102959 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 0.49

Product Information

• Purity: 95%