1-[(3-bromophenyl)methyl]-1H-1,2,3-triazole

• ChemBase ID: 814137
• Molecular Formular: C9H8BrN3
• Molecular Mass: 238.08392
• Monoisotopic Mass: 236.99015927
• SMILES: n1(nncc1)Cc1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)Cn1nncc1
• InChI: InChI=1S/C9H8BrN3/c10-9-3-1-2-8(6-9)7-13-5-4-11-12-13/h1-6H,7H2
• InChIKey: CCYJJHRBIZJRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]-1,2,3-triazole
• Synonyms: 1-(3-bromobenzyl)-1H-1,2,3-triazole

Database IDs

• CAS Number: 63777-95-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5134485
• LogD (pH = 7.4): 2.5134556
• Log P: 2.5134559
• Molar Refractivity: 65.5538 cm^3
• Polarizability: 20.42978 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%