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

Systemtic Name: 4-azanylbenzenesulfonate; 2-(4-azanyl-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone Openeye Name: 4-aminobenzenesulfonate; 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone CAS Name: 4-aminobenzenesulfonate; 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone IUPAC Name: 4-aminobenzenesulfonate; 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone Traditional Name: 4-aminobesylate; 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone Formula: C18H20ClN5O4S MolecularWeight: 437.9005

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=[N+]1N)C)CC(=O)C2=CC=C(C=C2)Cl.C1=CC(=CC=C1N)S(=O)(=O)[O-]

Isomeric SMILES

CC1=NN(C(=[N+]1N)C)CC(=O)C2=CC=C(C=C2)Cl.C1=CC(=CC=C1N)S(=O)(=O)[O-]

InChI

InChI=1S/C12H14ClN4O.C6H7NO3S/c1-8-15-16(9(2)17(8)14)7-12(18)10-3-5-11(13)6-4-10;7-5-1-3-6(4-2-5)11(8,9)10/h3-6H,7,14H2,1-2H3;1-4H,7H2,(H,8,9,10)/q+1;/p-1