8-bromo-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine

• ChemBase ID: 64819
• Molecular Formular: C7H3BrF3N3
• Molecular Mass: 266.0180296
• Monoisotopic Mass: 264.94624377
• SMILES: c1c(cn2c(c1Br)ncn2)C(F)(F)F
• Canonical SMILES: Brc1cc(cn2c1ncn2)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3N3/c8-5-1-4(7(9,10)11)2-14-6(5)12-3-13-14/h1-3H
• InChIKey: FMPBLFALLZDQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
• IUPAC Traditional name: 8-bromo-6-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridine
• Synonyms: 8-Bromo-6-trifluoromethyl[1,2,4]triazolo[1,5-a]pyridine

Database IDs

• CAS Number: 1170302-00-7
• MDL Number: MFCD12026327
• PubChem SID: 162030558
• PubChem CID: 44118316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8112934
• LogD (pH = 7.4): 2.8114069
• Log P: 2.8114083
• Molar Refractivity: 58.3482 cm^3
• Polarizability: 16.978674 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false