7-amino-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

• ChemBase ID: 123254
• Molecular Formular: C5H5N5O
• Molecular Mass: 151.1261
• Monoisotopic Mass: 151.04940981
• SMILES: n12c([nH]c(=O)cc1N)ncn2
• Canonical SMILES: Nc1cc(=O)[nH]c2n1ncn2
• InChI: InChI=1S/C5H5N5O/c6-3-1-4(11)9-5-7-2-8-10(3)5/h1-2H,6H2,(H,7,8,9,11)
• InChIKey: JIXZXRNBZVMIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4H,5H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• IUPAC Traditional name: 7-amino-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• Synonyms: 7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one

Database IDs

• PubChem SID: 162217607
• PubChem CID: 97025

CALCULATED PROPERTIES

• Acid pKa: 9.23183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.56847686
• LogD (pH = 7.4): -0.57442576
• Log P: -0.56839424
• Molar Refractivity: 59.7719 cm^3
• Polarizability: 13.348304 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true