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

• ChemBase ID: 61197
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: n1c(nc2n1c(c(cn2)C(=O)C)C)COC
• Canonical SMILES: COCc1nn2c(n1)ncc(c2C)C(=O)C
• InChI: InChI=1S/C10H12N4O2/c1-6-8(7(2)15)4-11-10-12-9(5-16-3)13-14(6)10/h4H,5H2,1-3H3
• InChIKey: WHGADUULBTXXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11058112
• PubChem SID: 162026938
• PubChem CID: 28284498

CALCULATED PROPERTIES

• Acid pKa: 15.408814
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.30040064
• LogD (pH = 7.4): 0.30040076
• Log P: 0.30040076
• Molar Refractivity: 70.2352 cm^3
• Polarizability: 21.460217 Å^3
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false