2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione CAS Name: 2-[[4-(4-nitrophenyl)-1-piperazin-1-iumyl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione Formula: C19H21N6O2S+ MolecularWeight: 397.47404

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=S)N=C(N2)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=S)N=C(N2)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C19H20N6O2S/c26-25(27)17-8-6-16(7-9-17)23-12-10-22(11-13-23)14-24-19(28)20-18(21-24)15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,21,28)/p+1