4-azanylbenzenesulfonate; 2-(4-azanyl-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-methylphenyl)ethanone

Systemtic Name: 4-azanylbenzenesulfonate; 2-(4-azanyl-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-methylphenyl)ethanone Openeye Name: 4-aminobenzenesulfonate; 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(p-tolyl)ethanone CAS Name: 4-aminobenzenesulfonate; 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-methylphenyl)ethanone IUPAC Name: 4-aminobenzenesulfonate; 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-methylphenyl)ethanone Traditional Name: 4-aminobesylate; 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(p-tolyl)ethanone Formula: C19H23N5O4S MolecularWeight: 417.48202

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)CN2C(=[N+](C(=N2)C)N)C.C1=CC(=CC=C1N)S(=O)(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)CN2C(=[N+](C(=N2)C)N)C.C1=CC(=CC=C1N)S(=O)(=O)[O-]

InChI

InChI=1S/C13H17N4O.C6H7NO3S/c1-9-4-6-12(7-5-9)13(18)8-16-11(3)17(14)10(2)15-16;7-5-1-3-6(4-2-5)11(8,9)10/h4-7H,8,14H2,1-3H3;1-4H,7H2,(H,8,9,10)/q+1;/p-1