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

Systemtic Name: 2-azanyl-5-nitro-benzenesulfonate; 1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazol-4-ium-4-amine Openeye Name: 2-amino-5-nitro-benzenesulfonate; 1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazol-4-ium-4-amine CAS Name: 2-amino-5-nitrobenzenesulfonate; 1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazol-4-ium-4-amine IUPAC Name: 2-amino-5-nitrobenzenesulfonate; 1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazol-4-ium-4-amine Traditional Name: 2-amino-5-nitro-besylate; [1-(2-fluorobenzyl)-3,5-dimethyl-1,2,4-triazol-4-ium-4-yl]amine Formula: C17H19FN6O5S MolecularWeight: 438.433363

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=[N+]1N)C)CC2=CC=CC=C2F.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])N

Isomeric SMILES

CC1=NN(C(=[N+]1N)C)CC2=CC=CC=C2F.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])N

InChI

InChI=1S/C11H14FN4.C6H6N2O5S/c1-8-14-15(9(2)16(8)13)7-10-5-3-4-6-11(10)12;7-5-2-1-4(8(9)10)3-6(5)14(11,12)13/h3-6H,7,13H2,1-2H3;1-3H,7H2,(H,11,12,13)/q+1;/p-1