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

Systemtic Name: 2-(4-azanyl-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone; 2-azanyl-5-nitro-benzenesulfonate Openeye Name: 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone; 2-amino-5-nitro-benzenesulfonate CAS Name: 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone; 2-amino-5-nitrobenzenesulfonate IUPAC Name: 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone; 2-amino-5-nitrobenzenesulfonate Traditional Name: 2-(4-amino-3,5-dimethyl-1,2,4-triazol-4-ium-1-yl)-1-(4-chlorophenyl)ethanone; 2-amino-5-nitro-besylate Formula: C18H19ClN6O6S MolecularWeight: 482.89806

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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(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])N

Isomeric SMILES

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

InChI

InChI=1S/C12H14ClN4O.C6H6N2O5S/c1-8-15-16(9(2)17(8)14)7-12(18)10-3-5-11(13)6-4-10;7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h3-6H,7,14H2,1-2H3;1-3H,7H2,(H,11,12,13)/q+1;/p-1