1-[4-(phenylmethyl)piperazin-4-ium-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone

Systemtic Name: 1-[4-(phenylmethyl)piperazin-4-ium-1-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone CAS Name: 1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)thio]ethanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-thienyl)-1H-1,2,4-triazol-3-yl]thio]ethanone Formula: C19H22N5OS2+ MolecularWeight: 400.54088

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CSC3=NNC(=N3)C4=CC=CS4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CSC3=NNC(=N3)C4=CC=CS4

InChI

InChI=1S/C19H21N5OS2/c25-17(14-27-19-20-18(21-22-19)16-7-4-12-26-16)24-10-8-23(9-11-24)13-15-5-2-1-3-6-15/h1-7,12H,8-11,13-14H2,(H,20,21,22)/p+1