4-[4-(2-bromoethoxy)phenyl]-4H-1,2,4-triazole

• ChemBase ID: 53213
• Molecular Formular: C10H10BrN3O
• Molecular Mass: 268.1099
• Monoisotopic Mass: 267.00072396
• SMILES: c1(ccc(cc1)n1cnnc1)OCCBr
• Canonical SMILES: BrCCOc1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C10H10BrN3O/c11-5-6-15-10-3-1-9(2-4-10)14-7-12-13-8-14/h1-4,7-8H,5-6H2
• InChIKey: WATFMTKDRVPAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-bromoethoxy)phenyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[4-(2-bromoethoxy)phenyl]-1,2,4-triazole
• Synonyms: 4-(4-(2-Bromoethoxy)phenyl)-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD14708240
• PubChem SID: 162057976
• PubChem CID: 46835752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45546466
• LogD (pH = 7.4): 0.4555983
• Log P: 0.4556
• Molar Refractivity: 73.0126 cm^3
• Polarizability: 23.597101 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%