1-[4-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

Systemtic Name: 1-[4-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Openeye Name: 1-[4-[4-[(4-methyl-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone CAS Name: 1-[4-[[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1-piperazin-4-iumyl]sulfonyl]phenyl]ethanone IUPAC Name: 1-[4-[4-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Traditional Name: 1-[4-[4-[(4-methyl-3-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Formula: C22H26N5O3S2+ MolecularWeight: 472.60354

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=CC=C4)C

Isomeric SMILES

CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=S)N(C(=N3)C4=CC=CC=C4)C

InChI

InChI=1S/C22H25N5O3S2/c1-17(28)18-8-10-20(11-9-18)32(29,30)26-14-12-25(13-15-26)16-27-22(31)24(2)21(23-27)19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3/p+1