5-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazole-3-thiolate

Systemtic Name: 5-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazole-3-thiolate Openeye Name: 4-(4-benzyloxyphenyl)-5-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-1,2,4-triazole-3-thiolate CAS Name: 5-[2-(4-methyl-1-piperazin-1-iumyl)ethyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazole-3-thiolate IUPAC Name: 5-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazole-3-thiolate Traditional Name: 4-(4-benzoxyphenyl)-5-[2-(4-methylpiperazin-1-ium-1-yl)ethyl]-1,2,4-triazole-3-thiolate Formula: C22H27N5OS MolecularWeight: 409.54768

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[NH+](CC1)CCC2=NN=C(N2C3=CC=C(C=C3)OCC4=CC=CC=C4)[S-]

Isomeric SMILES

CN1CC[NH+](CC1)CCC2=NN=C(N2C3=CC=C(C=C3)OCC4=CC=CC=C4)[S-]

InChI

InChI=1S/C22H27N5OS/c1-25-13-15-26(16-14-25)12-11-21-23-24-22(29)27(21)19-7-9-20(10-8-19)28-17-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,24,29)