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

• ChemBase ID: 31075
• Molecular Formular: C7H5ClN4O3
• Molecular Mass: 228.5926
• Monoisotopic Mass: 228.00501772
• SMILES: n12c(nc(n1)C(=O)O)[nH]c(c(c2=O)Cl)C
• Canonical SMILES: OC(=O)c1nn2c(n1)[nH]c(c(c2=O)Cl)C
• InChI: InChI=1S/C7H5ClN4O3/c1-2-3(8)5(13)12-7(9-2)10-4(11-12)6(14)15/h1H3,(H,14,15)(H,9,10,11)
• InChIKey: XQJZOLVGFBQNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07395114
• PubChem SID: 160994382
• PubChem CID: 6491994

CALCULATED PROPERTIES

• Acid pKa: 3.7888956
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.16096145
• LogD (pH = 7.4): -1.7480706
• Log P: 1.55283
• Molar Refractivity: 53.7485 cm^3
• Polarizability: 18.391144 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false