1-{7-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase ID: 61076
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: n12c(c(cnc1ncn2)C(=O)C)O
• Canonical SMILES: CC(=O)c1cnc2n(c1O)ncn2
• InChI: InChI=1S/C7H6N4O2/c1-4(12)5-2-8-7-9-3-10-11(7)6(5)13/h2-3,13H,1H3
• InChIKey: KOTCUUYFMDLLPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{7-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• Synonyms: 1-(7-Hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-ethanone; 1-(7-hydroxy-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone

Database IDs

• MDL Number: MFCD13811744
• PubChem SID: 162026817
• PubChem CID: 12175065

CALCULATED PROPERTIES

• Acid pKa: 8.26165
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20518972
• LogD (pH = 7.4): 0.15120281
• Log P: 0.20592579
• Molar Refractivity: 55.2419 cm^3
• Polarizability: 15.994119 Å^3
• Polar Surface Area: 80.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false