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

Systemtic Name: 2-nitro-6-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid nitrate Openeye Name: 2-nitro-6-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid nitrate CAS Name: 2-nitro-6-[[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)thio]methyl]benzoic acid nitrate IUPAC Name: 2-nitro-6-[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)sulfanylmethyl]benzoic acid nitrate Traditional Name: 2-nitro-6-[[(1,4,5-trimethyl-1,2,4-triazol-4-ium-3-yl)thio]methyl]benzoic acid nitrate Formula: C13H15N5O7S MolecularWeight: 385.3525

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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.[N+](=O)([O-])[O-]

Isomeric SMILES

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

InChI

InChI=1S/C13H14N4O4S.NO3/c1-8-15(2)13(14-16(8)3)22-7-9-5-4-6-10(17(20)21)11(9)12(18)19;2-1(3)4/h4-6H,7H2,1-3H3;/q;-1/p+1