2-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid bromide

Systemtic Name: 2-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid bromide Openeye Name: 2-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid bromide CAS Name: 2-[[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)thio]methyl]benzoic acid bromide IUPAC Name: 2-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid bromide Traditional Name: 2-[[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)thio]methyl]benzoic acid bromide Formula: C13H16BrN3O2S MolecularWeight: 358.25404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C(=NN1C)SCC2=CC=CC=C2C(=O)O)C.[Br-]

Isomeric SMILES

CC1=[N+](C(=NN1C)SCC2=CC=CC=C2C(=O)O)C.[Br-]

InChI

InChI=1S/C13H15N3O2S.BrH/c1-9-15(2)13(14-16(9)3)19-8-10-6-4-5-7-11(10)12(17)18;/h4-7H,8H2,1-3H3;1H