2-(2-bromoethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 254979
• Molecular Formular: C8H8BrN3O
• Molecular Mass: 242.07262
• Monoisotopic Mass: 240.98507389
• SMILES: n12c(=O)n(nc1cccc2)CCBr
• Canonical SMILES: BrCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C8H8BrN3O/c9-4-6-12-8(13)11-5-2-1-3-7(11)10-12/h1-3,5H,4,6H2
• InChIKey: GPDBWVRDLHOYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2-(2-bromoethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2-(2-bromoethyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Database IDs

• MDL Number: MFCD09803820
• PubChem SID: 164310889
• PubChem CID: 42943777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.560953
• LogD (pH = 7.4): 1.560953
• Log P: 1.560953
• Molar Refractivity: 53.9685 cm^3
• Polarizability: 19.464016 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.376

Product Information

• Purity: 95%