3-methyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 118695
• Molecular Formular: C7H6N4O3
• Molecular Mass: 194.14754
• Monoisotopic Mass: 194.04399007
• SMILES: n12c(=O)c(c[nH]c1nnc2C)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2n(c1=O)c(C)nn2
• InChI: InChI=1S/C7H6N4O3/c1-3-9-10-7-8-2-4(6(13)14)5(12)11(3)7/h2H,1H3,(H,8,10)(H,13,14)
• InChIKey: BZMFQSGLZIGNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-oxo-5H,8H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
• Synonyms: 3-Methyl-5-oxo-5,8-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD08236196
• PubChem SID: 162102802
• PubChem CID: 16450093

CALCULATED PROPERTIES

• Acid pKa: 3.0512788
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3880248
• LogD (pH = 7.4): -4.4408154
• Log P: -0.97227234
• Molar Refractivity: 47.0455 cm^3
• Polarizability: 16.369434 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.996

Product Information

• Purity: 95+%