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

• ChemBase ID: 163059
• Molecular Formular: C9H10BrN3O
• Molecular Mass: 256.0992
• Monoisotopic Mass: 255.00072396
• SMILES: c1ccc2n(c1)c(=O)n(n2)CCCBr
• Canonical SMILES: BrCCCn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C9H10BrN3O/c10-5-3-7-13-9(14)12-6-2-1-4-8(12)11-13/h1-2,4,6H,3,5,7H2
• InChIKey: CUWHDJVYWOQIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1094305-62-0
• PubChem SID: 162257194
• PubChem CID: 43135383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6209127
• LogD (pH = 7.4): 1.6209127
• Log P: 1.6209127
• Molar Refractivity: 58.8339 cm^3
• Polarizability: 21.26506 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Diethyl Ether; Ethyl Acetate
• Apperance: White Crystals

DETAILS

Toronto Research Chemicals - B686920

Used in the preparation of bicycloamine derivatives as sodium channel inhibitors for treatment of pain, epilepsy and insomnia.