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

Systemtic Name: 4-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid nitrate Openeye Name: 4-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid nitrate CAS Name: 4-[[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)thio]methyl]benzoic acid nitrate IUPAC Name: 4-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid nitrate Traditional Name: 4-[[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)thio]methyl]benzoic acid nitrate Formula: C13H16N4O5S MolecularWeight: 340.35494

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H15N3O2S.NO3/c1-9-15(2)13(14-16(9)3)19-8-10-4-6-11(7-5-10)12(17)18;2-1(3)4/h4-7H,8H2,1-3H3;/q;-1/p+1