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

Systemtic Name: 5-[(4-methylpiperazin-4-ium-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazole-3-thiolate Openeye Name: 4-(4-benzyloxyphenyl)-5-[(4-methylpiperazin-4-ium-1-yl)methyl]-1,2,4-triazole-3-thiolate CAS Name: 5-[(4-methyl-1-piperazin-4-iumyl)methyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazole-3-thiolate IUPAC Name: 5-[(4-methylpiperazin-4-ium-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1,2,4-triazole-3-thiolate Traditional Name: 4-(4-benzoxyphenyl)-5-[(4-methylpiperazin-4-ium-1-yl)methyl]-1,2,4-triazole-3-thiolate Formula: C21H25N5OS MolecularWeight: 395.5211

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)CC2=NN=C(N2C3=CC=C(C=C3)OCC4=CC=CC=C4)[S-]

Isomeric SMILES

C[NH+]1CCN(CC1)CC2=NN=C(N2C3=CC=C(C=C3)OCC4=CC=CC=C4)[S-]

InChI

InChI=1S/C21H25N5OS/c1-24-11-13-25(14-12-24)15-20-22-23-21(28)26(20)18-7-9-19(10-8-18)27-16-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,23,28)