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

Systemtic Name: 1-[4-(phenylmethyl)piperazin-4-ium-1-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone CAS Name: 1-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)thio]ethanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)thio]ethanone Formula: C21H24N5OS+ MolecularWeight: 394.51316

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CSC3=NN=CN3C4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CSC3=NN=CN3C4=CC=CC=C4

InChI

InChI=1S/C21H23N5OS/c27-20(16-28-21-23-22-17-26(21)19-9-5-2-6-10-19)25-13-11-24(12-14-25)15-18-7-3-1-4-8-18/h1-10,17H,11-16H2/p+1