1-[7-hydroxy-2-(methoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one

• ChemBase ID: 61078
• Molecular Formular: C9H10N4O3
• Molecular Mass: 222.2007
• Monoisotopic Mass: 222.0752902
• SMILES: n12c(nc(n2)COC)ncc(c1O)C(=O)C
• Canonical SMILES: COCc1nn2c(n1)ncc(c2O)C(=O)C
• InChI: InChI=1S/C9H10N4O3/c1-5(14)6-3-10-9-11-7(4-16-2)12-13(9)8(6)15/h3,15H,4H2,1-2H3
• InChIKey: CRZUMGDZMVRNCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15203652
• PubChem SID: 162026819
• PubChem CID: 53215283

CALCULATED PROPERTIES

• Acid pKa: 8.907563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.48923695
• LogD (pH = 7.4): 0.47654447
• Log P: 0.48940143
• Molar Refractivity: 66.3197 cm^3
• Polarizability: 20.38226 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false