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

Systemtic Name: 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-[[4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[[4-(2-methylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-[[4-(o-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]-1-(4-pyridin-1-ium-2-ylpiperazino)ethanone Formula: C25H26N7OS+ MolecularWeight: 472.58524

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1N2C(=NN=C2SCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)C5=CN=CC=C5

Isomeric SMILES

CC1=CC=CC=C1N2C(=NN=C2SCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)C5=CN=CC=C5

InChI

InChI=1S/C25H25N7OS/c1-19-7-2-3-9-21(19)32-24(20-8-6-11-26-17-20)28-29-25(32)34-18-23(33)31-15-13-30(14-16-31)22-10-4-5-12-27-22/h2-12,17H,13-16,18H2,1H3/p+1