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

• ChemBase ID: 116626
• Molecular Formular: C10H6ClN5O
• Molecular Mass: 247.64054
• Monoisotopic Mass: 247.02608752
• SMILES: c12n(nnc1c(=O)[nH]cn2)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nnc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H6ClN5O/c11-6-2-1-3-7(4-6)16-9-8(14-15-16)10(17)13-5-12-9/h1-5H,(H,12,13,17)
• InChIKey: FIOZTKAYJCPGIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11588498
• PubChem SID: 162101794
• PubChem CID: 28288514

CALCULATED PROPERTIES

• Acid pKa: 8.540514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5085201
• LogD (pH = 7.4): 1.4820997
• Log P: 1.5088705
• Molar Refractivity: 63.3042 cm^3
• Polarizability: 23.14316 Å^3
• Polar Surface Area: 72.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.30759

Product Information

• Purity: 95+%