1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-ium-5-ylsulfanyl)ethanone bromide

Systemtic Name: 1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-ium-5-ylsulfanyl)ethanone bromide Openeye Name: 1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-ium-5-ylsulfanyl)ethanone bromide CAS Name: 1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-ium-5-ylthio)ethanone bromide IUPAC Name: 1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-ium-5-ylsulfanyl)ethanone bromide Traditional Name: 1-(4-nitrophenyl)-2-(1H-1,2,4-triazol-1-ium-5-ylthio)ethanone bromide Formula: C10H9BrN4O3S MolecularWeight: 345.17246

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)CSC2=NC=N[NH2+]2)[N+](=O)[O-].[Br-]

Isomeric SMILES

C1=CC(=CC=C1C(=O)CSC2=NC=N[NH2+]2)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C10H8N4O3S.BrH/c15-9(5-18-10-11-6-12-13-10)7-1-3-8(4-2-7)14(16)17;/h1-4,6H,5H2,(H,11,12,13);1H