7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

• ChemBase ID: 34403
• Molecular Formular: C6H5N5O2
• Molecular Mass: 179.1362
• Monoisotopic Mass: 179.04432443
• SMILES: n12c(c(cnc1ncn2)C(=O)O)N
• Canonical SMILES: Nc1c(cnc2n1ncn2)C(=O)O
• InChI: InChI=1S/C6H5N5O2/c7-4-3(5(12)13)1-8-6-9-2-10-11(4)6/h1-2H,7H2,(H,12,13)
• InChIKey: PTSICDOKXJVZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 7-amino-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
• Synonyms: 7-Amino[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid

Database IDs

• MDL Number: MFCD11058063
• PubChem SID: 160997710
• PubChem CID: 25219471

CALCULATED PROPERTIES

• Acid pKa: 4.300943
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4431742
• LogD (pH = 7.4): -3.1818166
• Log P: -0.21949944
• Molar Refractivity: 54.8148 cm^3
• Polarizability: 15.195415 Å^3
• Polar Surface Area: 106.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false