1-[(4-bromophenyl)methyl]-4-phenyl-1H-1,2,3-triazol-5-amine

• ChemBase ID: 44088
• Molecular Formular: C15H13BrN4
• Molecular Mass: 329.19452
• Monoisotopic Mass: 328.03235844
• SMILES: c1(c(nnn1Cc1ccc(Br)cc1)c1ccccc1)N
• Canonical SMILES: Brc1ccc(cc1)Cn1nnc(c1N)c1ccccc1
• InChI: InChI=1S/C15H13BrN4/c16-13-8-6-11(7-9-13)10-20-15(17)14(18-19-20)12-4-2-1-3-5-12/h1-9H,10,17H2
• InChIKey: SNZLQUUXBBUGJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromophenyl)methyl]-4-phenyl-1H-1,2,3-triazol-5-amine
• IUPAC Traditional name: 3-[(4-bromophenyl)methyl]-5-phenyl-1,2,3-triazol-4-amine
• Synonyms: 1-(4-Bromobenzyl)-4-phenyl-1H-1,2,3-triazol-5-ylamine; 1-(4-Bromobenzyl)-4-phenyl-1H-1,2,3-triazol-5-ylamine 95%

Database IDs

• MDL Number: MFCD06797395
• PubChem SID: 162048851
• PubChem CID: 2764584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.806889
• LogD (pH = 7.4): 3.8068964
• Log P: 3.8068964
• Molar Refractivity: 94.2717 cm^3
• Polarizability: 32.36874 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 °C; 152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%