methyl 2-(4-phenacyl-1-phenyl-1,2,4-triazol-4-ium-3-yl)ethanoate bromide

Systemtic Name: methyl 2-(4-phenacyl-1-phenyl-1,2,4-triazol-4-ium-3-yl)ethanoate bromide Openeye Name: methyl 2-(4-phenacyl-1-phenyl-1,2,4-triazol-4-ium-3-yl)acetate bromide CAS Name: 2-(4-phenacyl-1-phenyl-1,2,4-triazol-4-ium-3-yl)acetic acid methyl ester bromide IUPAC Name: methyl 2-(4-phenacyl-1-phenyl-1,2,4-triazol-4-ium-3-yl)acetate bromide Traditional Name: 2-(4-phenacyl-1-phenyl-1,2,4-triazol-4-ium-3-yl)acetic acid methyl ester bromide Formula: C19H18BrN3O3 MolecularWeight: 416.26852

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1=NN(C=[N+]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3.[Br-]

Isomeric SMILES

COC(=O)CC1=NN(C=[N+]1CC(=O)C2=CC=CC=C2)C3=CC=CC=C3.[Br-]

InChI

InChI=1S/C19H18N3O3.BrH/c1-25-19(24)12-18-20-22(16-10-6-3-7-11-16)14-21(18)13-17(23)15-8-4-2-5-9-15;/h2-11,14H,12-13H2,1H3;1H/q+1;/p-1