1-benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole

• ChemBase ID: 97147
• Molecular Formular: C9H7BrFN3
• Molecular Mass: 256.0743832
• Monoisotopic Mass: 254.98073746
• SMILES: n1c(nc(n1Cc1ccccc1)F)Br
• Canonical SMILES: Fc1nc(nn1Cc1ccccc1)Br
• InChI: InChI=1S/C9H7BrFN3/c10-8-12-9(11)14(13-8)6-7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: MUYAKFNLCJMPDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole
• IUPAC Traditional name: 1-benzyl-3-bromo-5-fluoro-1,2,4-triazole
• Synonyms: 1-Benzyl-3-bromo-5-fluoro-1H-1,2,4-triazole

Database IDs

• CAS Number: 214540-43-9
• MDL Number: MFCD08435922
• PubChem SID: 162083760
• PubChem CID: 10901231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1240876
• LogD (pH = 7.4): 3.1240876
• Log P: 3.1240876
• Molar Refractivity: 67.2365 cm^3
• Polarizability: 20.374674 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%