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

• ChemBase ID: 61138
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: n12c(nc(n1)c1ccccc1)ncc(c2C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc2n(c1C)nc(n2)c1ccccc1
• InChI: InChI=1S/C14H12N4O/c1-9-12(10(2)19)8-15-14-16-13(17-18(9)14)11-6-4-3-5-7-11/h3-8H,1-2H3
• InChIKey: VLMRLISNYLEXCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07403359
• PubChem SID: 162026879
• PubChem CID: 6472363

CALCULATED PROPERTIES

• Acid pKa: 15.407709
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.373309
• LogD (pH = 7.4): 2.37331
• Log P: 2.37331
• Molar Refractivity: 94.5685 cm^3
• Polarizability: 27.292532 Å^3
• Polar Surface Area: 60.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false