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

• ChemBase ID: 270011
• Molecular Formular: C6H8N4O2
• Molecular Mass: 168.15332
• Monoisotopic Mass: 168.06472552
• SMILES: n1c(nn2c1NCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(n1)NCCC2
• InChI: InChI=1S/C6H8N4O2/c11-5(12)4-8-6-7-2-1-3-10(6)9-4/h1-3H2,(H,11,12)(H,7,8,9)
• InChIKey: YIGJUCIFBKJXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17976985
• PubChem SID: 164325921
• PubChem CID: 50990530

CALCULATED PROPERTIES

• Acid pKa: 3.529219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.888057
• LogD (pH = 7.4): -3.3238256
• Log P: 0.08760492
• Molar Refractivity: 53.6161 cm^3
• Polarizability: 14.635913 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%