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

• ChemBase ID: 116566
• Molecular Formular: C11H9N5O
• Molecular Mass: 227.22206
• Monoisotopic Mass: 227.08070993
• SMILES: c12c(nnn1Cc1ccccc1)c(=O)[nH]cn2
• Canonical SMILES: O=c1[nH]cnc2c1nnn2Cc1ccccc1
• InChI: InChI=1S/C11H9N5O/c17-11-9-10(12-7-13-11)16(15-14-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,13,17)
• InChIKey: GKILZMOZUNSGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00446200
• PubChem SID: 162101760
• PubChem CID: 598521

CALCULATED PROPERTIES

• Acid pKa: 8.563239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.971008
• LogD (pH = 7.4): 0.94588494
• Log P: 0.9713405
• Molar Refractivity: 73.6537 cm^3
• Polarizability: 22.327114 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.81259

Product Information

• Purity: 95+%