5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethyl]-4-phenyl-1,2,4-triazole-3-thiolate

Systemtic Name: 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethyl]-4-phenyl-1,2,4-triazole-3-thiolate Openeye Name: 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethyl]-4-phenyl-1,2,4-triazole-3-thiolate CAS Name: 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]ethyl]-4-phenyl-1,2,4-triazole-3-thiolate IUPAC Name: 5-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]ethyl]-4-phenyl-1,2,4-triazole-3-thiolate Traditional Name: 4-phenyl-5-[2-(4-piperonylpiperazin-1-ium-1-yl)ethyl]-1,2,4-triazole-3-thiolate Formula: C22H25N5O2S MolecularWeight: 423.5312

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC2=NN=C(N2C3=CC=CC=C3)[S-])CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH+]1CCC2=NN=C(N2C3=CC=CC=C3)[S-])CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H25N5O2S/c30-22-24-23-21(27(22)18-4-2-1-3-5-18)8-9-25-10-12-26(13-11-25)15-17-6-7-19-20(14-17)29-16-28-19/h1-7,14H,8-13,15-16H2,(H,24,30)