ethyl 2-[5-methyl-3-(2-oxidanylidenepropyl)-1-phenyl-1,2,4-triazol-4-ium-4-yl]ethanoate bromide

Systemtic Name: ethyl 2-[5-methyl-3-(2-oxidanylidenepropyl)-1-phenyl-1,2,4-triazol-4-ium-4-yl]ethanoate bromide Openeye Name: ethyl 2-(3-acetonyl-5-methyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetate bromide CAS Name: 2-[5-methyl-3-(2-oxopropyl)-1-phenyl-1,2,4-triazol-4-ium-4-yl]acetic acid ethyl ester bromide IUPAC Name: ethyl 2-[5-methyl-3-(2-oxopropyl)-1-phenyl-1,2,4-triazol-4-ium-4-yl]acetate bromide Traditional Name: 2-(3-acetonyl-5-methyl-1-phenyl-1,2,4-triazol-4-ium-4-yl)acetic acid ethyl ester bromide Formula: C16H20BrN3O3 MolecularWeight: 382.2523

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C[N+]1=C(N(N=C1CC(=O)C)C2=CC=CC=C2)C.[Br-]

Isomeric SMILES

CCOC(=O)C[N+]1=C(N(N=C1CC(=O)C)C2=CC=CC=C2)C.[Br-]

InChI

InChI=1S/C16H20N3O3.BrH/c1-4-22-16(21)11-18-13(3)19(14-8-6-5-7-9-14)17-15(18)10-12(2)20;/h5-9H,4,10-11H2,1-3H3;1H/q+1;/p-1