2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]thio]-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]thio]ethanone Formula: C23H28N5OS+ MolecularWeight: 422.56632

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C23H27N5OS/c1-2-18-8-10-20(11-9-18)22-24-23(26-25-22)30-17-21(29)28-14-12-27(13-15-28)16-19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H,24,25,26)/p+1