7-hydroxy-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 30736
• Molecular Formular: C6H4N4O3
• Molecular Mass: 180.12096
• Monoisotopic Mass: 180.02834001
• SMILES: n1c2n(cc(c1O)C(=O)O)cnn2
• Canonical SMILES: OC(=O)c1cn2cnnc2nc1O
• InChI: InChI=1S/C6H4N4O3/c11-4-3(5(12)13)1-10-2-7-9-6(10)8-4/h1-2H,(H,12,13)(H,8,9,11)
• InChIKey: XUWOCPJRQIPGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-hydroxy-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-Hydroxy-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11048454
• PubChem SID: 160994043
• PubChem CID: 20982795

CALCULATED PROPERTIES

• Acid pKa: 3.4168906
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6355755
• LogD (pH = 7.4): -3.9622023
• Log P: -0.72269744
• Molar Refractivity: 44.5564 cm^3
• Polarizability: 14.740318 Å^3
• Polar Surface Area: 100.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false