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

Systemtic Name: 4-azanylbenzenesulfonate; 1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazol-4-ium-4-amine Openeye Name: 4-aminobenzenesulfonate; 1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazol-4-ium-4-amine CAS Name: 4-aminobenzenesulfonate; 1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazol-4-ium-4-amine IUPAC Name: 4-aminobenzenesulfonate; 1-[(2-fluorophenyl)methyl]-3,5-dimethyl-1,2,4-triazol-4-ium-4-amine Traditional Name: 4-aminobesylate; [1-(2-fluorobenzyl)-3,5-dimethyl-1,2,4-triazol-4-ium-4-yl]amine Formula: C17H20FN5O3S MolecularWeight: 393.435803

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=[N+]1N)C)CC2=CC=CC=C2F.C1=CC(=CC=C1N)S(=O)(=O)[O-]

Isomeric SMILES

CC1=NN(C(=[N+]1N)C)CC2=CC=CC=C2F.C1=CC(=CC=C1N)S(=O)(=O)[O-]

InChI

InChI=1S/C11H14FN4.C6H7NO3S/c1-8-14-15(9(2)16(8)13)7-10-5-3-4-6-11(10)12;7-5-1-3-6(4-2-5)11(8,9)10/h3-6H,7,13H2,1-2H3;1-4H,7H2,(H,8,9,10)/q+1;/p-1