2-{6-chloro-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid

• ChemBase ID: 31074
• Molecular Formular: C8H7ClN4O3
• Molecular Mass: 242.61918
• Monoisotopic Mass: 242.02066778
• SMILES: n12c(nc(n2)CC(=O)O)[nH]c(c(c1=O)Cl)C
• Canonical SMILES: OC(=O)Cc1nn2c(n1)[nH]c(c(c2=O)Cl)C
• InChI: InChI=1S/C8H7ClN4O3/c1-3-6(9)7(16)13-8(10-3)11-4(12-13)2-5(14)15/h2H2,1H3,(H,14,15)(H,10,11,12)
• InChIKey: QMZGDRDIXJTJCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-chloro-5-methyl-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• IUPAC Traditional name: {6-chloro-5-methyl-7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetic acid
• Synonyms: (6-Chloro-5-methyl-7-oxo-4,7-dihydro-[1,2,4]-triazolo[1,5-a]pyrimidin-2-yl)-acetic acid

Database IDs

• MDL Number: MFCD07395113
• PubChem SID: 160994381
• PubChem CID: 6491993

CALCULATED PROPERTIES

• Acid pKa: 3.175287
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6745488
• LogD (pH = 7.4): -1.8719221
• Log P: 1.6293179
• Molar Refractivity: 57.7999 cm^3
• Polarizability: 20.193233 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false