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

• ChemBase ID: 253943
• Molecular Formular: C6H4N4O2
• Molecular Mass: 164.12156
• Monoisotopic Mass: 164.03342539
• SMILES: n12c(C(=O)O)ccnc1ncn2
• Canonical SMILES: OC(=O)c1ccnc2n1ncn2
• InChI: InChI=1S/C6H4N4O2/c11-5(12)4-1-2-7-6-8-3-9-10(4)6/h1-3H,(H,11,12)
• InChIKey: XKPHOIBYGSRXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09702183
• PubChem SID: 164309853
• PubChem CID: 25323807

CALCULATED PROPERTIES

• Acid pKa: 3.3665807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3294406
• LogD (pH = 7.4): -3.6210065
• Log P: -0.20986338
• Molar Refractivity: 50.7386 cm^3
• Polarizability: 14.027889 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.024

Product Information

• Purity: 95%