ethyl 1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 44053
• Molecular Formular: C13H14BrN3O2
• Molecular Mass: 324.17316
• Monoisotopic Mass: 323.0269387
• SMILES: c1(nnn(c1C)Cc1ccc(Br)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnn(c1C)Cc1ccc(cc1)Br
• InChI: InChI=1S/C13H14BrN3O2/c1-3-19-13(18)12-9(2)17(16-15-12)8-10-4-6-11(14)7-5-10/h4-7H,3,8H2,1-2H3
• InChIKey: CEPAQZSYTYLMDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(4-bromophenyl)methyl]-5-methyl-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1-(4-bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD07780131
• PubChem SID: 162048816
• PubChem CID: 24213864

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2591522
• LogD (pH = 7.4): 3.2591524
• Log P: 3.2591524
• Molar Refractivity: 87.1054 cm^3
• Polarizability: 28.52573 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 (dec) °C; 145°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%