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

Systemtic Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Openeye Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone CAS Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethanone IUPAC Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone Traditional Name: 2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-(4-pyridin-1-ium-2-ylpiperazino)ethanone Formula: C22H25N6OS+ MolecularWeight: 421.5385

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5

Isomeric SMILES

C1CC1C2=NN=C(N2C3=CC=CC=C3)SCC(=O)N4CCN(CC4)C5=CC=CC=[NH+]5

InChI

InChI=1S/C22H24N6OS/c29-20(27-14-12-26(13-15-27)19-8-4-5-11-23-19)16-30-22-25-24-21(17-9-10-17)28(22)18-6-2-1-3-7-18/h1-8,11,17H,9-10,12-16H2/p+1