3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

• ChemBase ID: 116591
• Molecular Formular: C10H7N5O
• Molecular Mass: 213.19548
• Monoisotopic Mass: 213.06505987
• SMILES: c12c(nnn1c1ccccc1)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1nnn2c1ccccc1
• InChI: InChI=1S/C10H7N5O/c16-10-8-9(11-6-12-10)15(14-13-8)7-4-2-1-3-5-7/h1-6H,(H,11,12,16)
• InChIKey: OVYUDMXZLUQNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• IUPAC Traditional name: 3-phenyl-6H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one
• Synonyms: 3-phenyl-3,6-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one; 3-phenyl-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

Database IDs

• MDL Number: MFCD03011619
• PubChem SID: 162101030
• PubChem CID: 14936560

CALCULATED PROPERTIES

• Polarizability: 21.219341 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.540527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9044755
• LogD (pH = 7.4): 0.87805575
• Log P: 0.9048258
• Molar Refractivity: 58.4994 cm^3

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Partition Coefficient: 0.67859
• Hydrophobicity(logP): 0.52

Product Information

• Purity: 95%; 95+%