4-{1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase ID: 44067
• Molecular Formular: C15H17BrN4O2
• Molecular Mass: 365.22508
• Monoisotopic Mass: 364.0534878
• SMILES: c1(nnn(c1C)Cc1ccc(Br)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1C)Cc1ccc(cc1)Br)N1CCOCC1
• InChI: InChI=1S/C15H17BrN4O2/c1-11-14(15(21)19-6-8-22-9-7-19)17-18-20(11)10-12-2-4-13(16)5-3-12/h2-5H,6-10H2,1H3
• InChIKey: LHZGOZMRRGVIDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-bromophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[(4-bromophenyl)methyl]-5-methyl-1,2,3-triazole-4-carbonyl}morpholine
• Synonyms: [1-(4-Bromobenzyl)-5-methyl-1H-1,2,3-triazol-4-yl] (morpholino)methanone; [1-(4-bromobenzyl)-5-methyl-1H-1,2,3-triazol-4-yl](morpholino)methanone

Database IDs

• CAS Number: 952182-52-4
• MDL Number: MFCD09607956
• PubChem SID: 162048830
• PubChem CID: 24213867

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.178359
• LogD (pH = 7.4): 2.1783595
• Log P: 2.1783595
• Molar Refractivity: 98.2778 cm^3
• Polarizability: 32.44597 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 °C; 166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%