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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N3CCN(CC3)C4=CC=[NH+]C=C4)C

Isomeric SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N3CCN(CC3)C4=CC=[NH+]C=C4)C

InChI

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