1-(4-nitrophenyl)-2-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

Systemtic Name: 1-(4-nitrophenyl)-2-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Openeye Name: 1-(4-nitrophenyl)-2-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-(4-nitrophenyl)-2-[[4-phenyl-5-(1-piperidin-1-iumylmethyl)-1,2,4-triazol-3-yl]thio]ethanone IUPAC Name: 1-(4-nitrophenyl)-2-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(4-nitrophenyl)-2-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]thio]ethanone Formula: C22H24N5O3S+ MolecularWeight: 438.52266

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=NN=C(N2C3=CC=CC=C3)SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CC[NH+](CC1)CC2=NN=C(N2C3=CC=CC=C3)SCC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H23N5O3S/c28-20(17-9-11-19(12-10-17)27(29)30)16-31-22-24-23-21(15-25-13-5-2-6-14-25)26(22)18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-16H2/p+1