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

• ChemBase ID: 30961
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: n1c(nn2c1nccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C6H4N4O2/c11-5(12)4-8-6-7-2-1-3-10(6)9-4/h1-3H,(H,11,12)
• InChIKey: SIJYLNWLBGNWSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 202065-25-6
• MDL Number: MFCD00182069
• PubChem SID: 160994268
• PubChem CID: 1263650

CALCULATED PROPERTIES

• Acid pKa: 2.741059
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.039553
• LogD (pH = 7.4): -2.8948135
• Log P: 0.6605219
• Molar Refractivity: 50.522 cm^3
• Polarizability: 14.034212 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.328

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%