7-(4-methoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 123011
• Molecular Formular: C13H12N4O3
• Molecular Mass: 272.25938
• Monoisotopic Mass: 272.09094026
• SMILES: c12n(C(C=C(N1)C(=O)O)c1ccc(cc1)OC)ncn2
• Canonical SMILES: COc1ccc(cc1)C1C=C(Nc2n1ncn2)C(=O)O
• InChI: InChI=1S/C13H12N4O3/c1-20-9-4-2-8(3-5-9)11-6-10(12(18)19)16-13-14-7-15-17(11)13/h2-7,11H,1H3,(H,18,19)(H,14,15,16)
• InChIKey: BCSZJYKVJMJMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217364
• PubChem CID: 6016224

CALCULATED PROPERTIES

• Acid pKa: 3.6303678
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8621503
• LogD (pH = 7.4): -2.2484086
• Log P: 0.7925021
• Molar Refractivity: 84.733 cm^3
• Polarizability: 26.473158 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true