5-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid

• ChemBase ID: 118772
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: n12c(nc(cc1C(C)C)C(=O)O)nnc2
• Canonical SMILES: CC(c1cc(nc2n1cnn2)C(=O)O)C
• InChI: InChI=1S/C9H10N4O2/c1-5(2)7-3-6(8(14)15)11-9-12-10-4-13(7)9/h3-5H,1-2H3,(H,14,15)
• InChIKey: NQORKLAOQPASNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid
• IUPAC Traditional name: 5-isopropyl-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid
• Synonyms: 5-Isopropyl[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid

Database IDs

• MDL Number: MFCD10478947
• PubChem SID: 162098689
• PubChem CID: 24219851

CALCULATED PROPERTIES

• Acid pKa: 3.2432306
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2844603
• LogD (pH = 7.4): -3.465139
• Log P: -0.21585236
• Molar Refractivity: 56.0353 cm^3
• Polarizability: 19.411642 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.863

Product Information

• Purity: 95+%