7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

• ChemBase ID: 31525
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c12n(c(cc(n1)C(=O)O)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)O)C
• InChI: InChI=1S/C9H10N4O2/c1-5(2)7-3-6(8(14)15)12-9-10-4-11-13(7)9/h3-5H,1-2H3,(H,14,15)
• InChIKey: NCBNAZDSHQXLRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• Synonyms: 7-Isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid; 7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 878453-66-8
• MDL Number: MFCD07801205
• PubChem SID: 160994832
• PubChem CID: 6486001

CALCULATED PROPERTIES

• Acid pKa: 3.263129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.87488586
• LogD (pH = 7.4): -2.0906398
• Log P: 1.3430424
• Molar Refractivity: 64.6344 cm^3
• Polarizability: 19.399054 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false