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

Systemtic Name: 2-[[4-ethyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[[4-ethyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)thio]-1-(4-pyridin-1-ium-2-ylpiperazino)ethanone Formula: C22H27N6OS+ MolecularWeight: 423.55438

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)CC4=CC=CC=C4

Isomeric SMILES

CCN1C(=NN=C1SCC(=O)N2CCN(CC2)C3=CC=CC=[NH+]3)CC4=CC=CC=C4

InChI

InChI=1S/C22H26N6OS/c1-2-28-20(16-18-8-4-3-5-9-18)24-25-22(28)30-17-21(29)27-14-12-26(13-15-27)19-10-6-7-11-23-19/h3-11H,2,12-17H2,1H3/p+1