2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione Openeye Name: 4-allyl-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thione CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-4-prop-2-enyl-5-(3-pyridinyl)-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazole-3-thione Traditional Name: 4-allyl-2-[(4-piperonylpiperazin-1-ium-1-yl)methyl]-5-(3-pyridyl)-1,2,4-triazole-3-thione Formula: C23H27N6O2S+ MolecularWeight: 451.56448

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C5=CN=CC=C5

Isomeric SMILES

C=CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)CC3=CC4=C(C=C3)OCO4)C5=CN=CC=C5

InChI

InChI=1S/C23H26N6O2S/c1-2-8-28-22(19-4-3-7-24-14-19)25-29(23(28)32)16-27-11-9-26(10-12-27)15-18-5-6-20-21(13-18)31-17-30-20/h2-7,13-14H,1,8-12,15-17H2/p+1