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

Systemtic Name: 1-[4-[[4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]ethanone Openeye Name: 1-[4-[[4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]ethanone CAS Name: 1-[4-[[4-phenyl-3-[3-(1-pyrrolidinylsulfonyl)phenyl]-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-[4-[[4-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]ethanone Traditional Name: 1-[4-[[4-phenyl-3-(3-pyrrolidinosulfonylphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-yl]ethanone Formula: C25H31N6O3S2+ MolecularWeight: 527.68204

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC(=CC=C3)S(=O)(=O)N4CCCC4)C5=CC=CC=C5

Isomeric SMILES

CC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC(=CC=C3)S(=O)(=O)N4CCCC4)C5=CC=CC=C5

InChI

InChI=1S/C25H30N6O3S2/c1-20(32)28-16-14-27(15-17-28)19-30-25(35)31(22-9-3-2-4-10-22)24(26-30)21-8-7-11-23(18-21)36(33,34)29-12-5-6-13-29/h2-4,7-11,18H,5-6,12-17,19H2,1H3/p+1