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

• ChemBase ID: 116654
• Molecular Formular: C11H8ClN5O
• Molecular Mass: 261.66712
• Monoisotopic Mass: 261.04173758
• SMILES: c12c(nnn1Cc1ccc(Cl)cc1)c(=O)[nH]cn2
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C11H8ClN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
• InChIKey: MMKXSLFUSPXJDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03086538
• PubChem SID: 162102325
• PubChem CID: 6409919

CALCULATED PROPERTIES

• Acid pKa: 8.563239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5750526
• LogD (pH = 7.4): 1.5499296
• Log P: 1.5753851
• Molar Refractivity: 78.4585 cm^3
• Polarizability: 24.255503 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.40459

Product Information

• Purity: 95+%