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

• ChemBase ID: 122722
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: c12n(C(C=C(N1)C(=O)O)c1ccccc1)ncn2
• Canonical SMILES: OC(=O)C1=CC(n2c(N1)ncn2)c1ccccc1
• InChI: InChI=1S/C12H10N4O2/c17-11(18)9-6-10(8-4-2-1-3-5-8)16-12(15-9)13-7-14-16/h1-7,10H,(H,17,18)(H,13,14,15)
• InChIKey: SHOJQYUZKRWKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217075
• PubChem CID: 16641387

CALCULATED PROPERTIES

• Acid pKa: 3.8991702
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.39299172
• LogD (pH = 7.4): -1.9660128
• Log P: 1.0186076
• Molar Refractivity: 78.2698 cm^3
• Polarizability: 23.926779 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true