3-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one

Systemtic Name: 3-[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[[2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]sulfanyl-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[[2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl]thio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C21H25N6O2S+ MolecularWeight: 425.5272

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CSC3=NNC(=O)N3CCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)C(=O)CSC3=NNC(=O)N3CCC4=CC=CC=C4

InChI

InChI=1S/C21H24N6O2S/c28-19(26-14-12-25(13-15-26)18-8-4-5-10-22-18)16-30-21-24-23-20(29)27(21)11-9-17-6-2-1-3-7-17/h1-8,10H,9,11-16H2,(H,23,29)/p+1