5-[[2-(3-oxidanylidenebutan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]methyl]-2-phenyl-benzenecarbonitrile bromide

Systemtic Name: 5-[[2-(3-oxidanylidenebutan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]methyl]-2-phenyl-benzenecarbonitrile bromide Openeye Name: 5-[[2-(1-methyl-2-oxo-propyl)-1H-1,2,4-triazol-2-ium-5-yl]methyl]-2-phenyl-benzonitrile bromide CAS Name: 5-[[2-(3-oxobutan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]methyl]-2-phenylbenzonitrile bromide IUPAC Name: 5-[[2-(3-oxobutan-2-yl)-1H-1,2,4-triazol-2-ium-5-yl]methyl]-2-phenylbenzonitrile bromide Traditional Name: 5-[[2-(2-keto-1-methyl-propyl)-1H-1,2,4-triazol-2-ium-5-yl]methyl]-2-phenyl-benzonitrile bromide Formula: C20H19BrN4O MolecularWeight: 411.29506

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)[N+]1=CN=C(N1)CC2=CC(=C(C=C2)C3=CC=CC=C3)C#N.[Br-]

Isomeric SMILES

CC(C(=O)C)[N+]1=CN=C(N1)CC2=CC(=C(C=C2)C3=CC=CC=C3)C#N.[Br-]

InChI

InChI=1S/C20H18N4O.BrH/c1-14(15(2)25)24-13-22-20(23-24)11-16-8-9-19(18(10-16)12-21)17-6-4-3-5-7-17;/h3-10,13-14H,11H2,1-2H3;1H