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

• ChemBase ID: 44055
• Molecular Formular: C11H11BrN4O
• Molecular Mass: 295.13524
• Monoisotopic Mass: 294.01162299
• SMILES: c1(nnn(c1C)Cc1ccc(Br)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1nnn(c1C)Cc1ccc(cc1)Br
• InChI: InChI=1S/C11H11BrN4O/c1-7-10(11(13)17)14-15-16(7)6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H2,13,17)
• InChIKey: OXYZPKPDOFNAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(4-bromophenyl)methyl]-5-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-Bromobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD07780132
• PubChem SID: 162048818
• PubChem CID: 24213865

CALCULATED PROPERTIES

• Acid pKa: 13.075997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9495074
• LogD (pH = 7.4): 1.9495085
• Log P: 1.9495077
• Molar Refractivity: 79.4099 cm^3
• Polarizability: 25.12971 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 °C; 188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%