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

Systemtic Name: 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]thio]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]thio]-1-(4-pyridin-1-ium-2-ylpiperazino)ethanone Formula: C21H25N6OS+ MolecularWeight: 409.5278

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H24N6OS/c1-2-16-6-8-17(9-7-16)20-23-21(25-24-20)29-15-19(28)27-13-11-26(12-14-27)18-5-3-4-10-22-18/h3-10H,2,11-15H2,1H3,(H,23,24,25)/p+1