6-bromo-5-methyl-[1,2,4]triazolo[1,5-a]pyridine

• ChemBase ID: 64817
• Molecular Formular: C7H6BrN3
• Molecular Mass: 212.04664
• Monoisotopic Mass: 210.97450921
• SMILES: c1c(c(n2c(c1)ncn2)C)Br
• Canonical SMILES: Brc1ccc2n(c1C)ncn2
• InChI: InChI=1S/C7H6BrN3/c1-5-6(8)2-3-7-9-4-10-11(5)7/h2-4H,1H3
• InChIKey: LYFZTLWVHLYBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 746668-59-7
• MDL Number: MFCD09038165
• PubChem SID: 162030556
• PubChem CID: 11629857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.132288
• LogD (pH = 7.4): 2.1331105
• Log P: 2.133121
• Molar Refractivity: 57.5242 cm^3
• Polarizability: 17.061474 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%