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

• ChemBase ID: 116632
• Molecular Formular: C10H6BrN5O
• Molecular Mass: 292.09154
• Monoisotopic Mass: 290.97557184
• SMILES: c12c(nnn1c1ccc(cc1)Br)c(=O)[nH]cn2
• Canonical SMILES: Brc1ccc(cc1)n1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H6BrN5O/c11-6-1-3-7(4-2-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
• InChIKey: CDYLESNENKIHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588507
• PubChem SID: 162101628
• PubChem CID: 28288530

CALCULATED PROPERTIES

• Acid pKa: 8.540527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6732281
• LogD (pH = 7.4): 1.6468084
• Log P: 1.6735784
• Molar Refractivity: 66.1222 cm^3
• Polarizability: 24.133251 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.47659

Product Information

• Purity: 95+%