2-nitro-6-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid

Systemtic Name: 2-nitro-6-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 2-nitro-6-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid CAS Name: 2-nitro-6-[[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)thio]methyl]benzoic acid IUPAC Name: 2-nitro-6-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 2-nitro-6-[[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)thio]methyl]benzoic acid Formula: C13H15N4O4S+ MolecularWeight: 323.3476

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Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C(=NN1C)SCC2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O)C

Isomeric SMILES

CC1=[N+](C(=NN1C)SCC2=C(C(=CC=C2)[N+](=O)[O-])C(=O)O)C

InChI

InChI=1S/C13H14N4O4S/c1-8-15(2)13(14-16(8)3)22-7-9-5-4-6-10(17(20)21)11(9)12(18)19/h4-6H,7H2,1-3H3/p+1