5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid

• ChemBase ID: 25097
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: n12c(nnc1C(=O)O)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nnc2C(=O)O
• InChI: InChI=1S/C8H8N4O2/c1-4-3-5(2)12-6(7(13)14)10-11-8(12)9-4/h3H,1-2H3,(H,13,14)
• InChIKey: YFTGQBVYIOJXMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid
• IUPAC Traditional name: 5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid
• Synonyms: 5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid; 5,7-Dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxylic acid

Database IDs

• CAS Number: 842972-32-1
• MDL Number: MFCD05668696
• PubChem SID: 160988404
• PubChem CID: 1132972

CALCULATED PROPERTIES

• Acid pKa: 3.0817447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1750686
• LogD (pH = 7.4): -4.2512093
• Log P: -0.78709745
• Molar Refractivity: 51.4804 cm^3
• Polarizability: 17.526577 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H8N4O2

DETAILS

Sigma Aldrich - CBR00111

Other Notes
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Legal Information
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