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

• ChemBase ID: 44068
• Molecular Formular: C12H13BrN4O
• Molecular Mass: 309.16182
• Monoisotopic Mass: 308.02727306
• SMILES: c1(nnn(c1C)Cc1ccc(Br)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nnn(c1C)Cc1ccc(cc1)Br
• InChI: InChI=1S/C12H13BrN4O/c1-8-11(12(18)14-2)15-16-17(8)7-9-3-5-10(13)6-4-9/h3-6H,7H2,1-2H3,(H,14,18)
• InChIKey: QFGKBSRPTHJMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09607957
• PubChem SID: 162048831
• PubChem CID: 24213868

CALCULATED PROPERTIES

• Acid pKa: 13.436704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1731834
• LogD (pH = 7.4): 2.1731834
• Log P: 2.1731837
• Molar Refractivity: 84.3066 cm^3
• Polarizability: 26.941113 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 (dec) °C; 186°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%