2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Traditional Name: 5-phenyl-2-[(4-piperonylpiperazine-1,4-diium-1-yl)methyl]-1H-1,2,4-triazole-3-thione Formula: C21H25N5O2S+2 MolecularWeight: 411.5205

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)CN4C(=S)N=C(N4)C5=CC=CC=C5

Isomeric SMILES

C1C[NH+](CC[NH+]1CC2=CC3=C(C=C2)OCO3)CN4C(=S)N=C(N4)C5=CC=CC=C5

InChI

InChI=1S/C21H23N5O2S/c29-21-22-20(17-4-2-1-3-5-17)23-26(21)14-25-10-8-24(9-11-25)13-16-6-7-18-19(12-16)28-15-27-18/h1-7,12H,8-11,13-15H2,(H,22,23,29)/p+2