2-azanyl-4-nitro-benzenesulfonate; 3,5-dimethyl-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium-4-amine

Systemtic Name: 2-azanyl-4-nitro-benzenesulfonate; 3,5-dimethyl-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium-4-amine Openeye Name: 2-amino-4-nitro-benzenesulfonate; 3,5-dimethyl-1-(p-tolylmethyl)-1,2,4-triazol-4-ium-4-amine CAS Name: 2-amino-4-nitrobenzenesulfonate; 3,5-dimethyl-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium-4-amine IUPAC Name: 2-amino-4-nitrobenzenesulfonate; 3,5-dimethyl-1-[(4-methylphenyl)methyl]-1,2,4-triazol-4-ium-4-amine Traditional Name: 2-amino-4-nitro-besylate; [3,5-dimethyl-1-(4-methylbenzyl)-1,2,4-triazol-4-ium-4-yl]amine Formula: C18H22N6O5S MolecularWeight: 434.46948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H17N4.C6H6N2O5S/c1-9-4-6-12(7-5-9)8-15-11(3)16(13)10(2)14-15;7-5-3-4(8(9)10)1-2-6(5)14(11,12)13/h4-7H,8,13H2,1-3H3;1-3H,7H2,(H,11,12,13)/q+1;/p-1