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

Systemtic Name: 2-[[4-(4-chloranyl-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione Openeye Name: 2-[[4-(4-chloro-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione CAS Name: 2-[[4-(4-chloro-2-nitrophenyl)-1-piperazin-1-iumyl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione Traditional Name: 2-[[4-(4-chloro-2-nitro-phenyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione Formula: C20H22ClN6O2S+ MolecularWeight: 445.94568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=S)N1C2=CC=CC=C2)C[NH+]3CCN(CC3)C4=C(C=C(C=C4)Cl)[N+](=O)[O-]

Isomeric SMILES

CC1=NN(C(=S)N1C2=CC=CC=C2)C[NH+]3CCN(CC3)C4=C(C=C(C=C4)Cl)[N+](=O)[O-]

InChI

InChI=1S/C20H21ClN6O2S/c1-15-22-25(20(30)26(15)17-5-3-2-4-6-17)14-23-9-11-24(12-10-23)18-8-7-16(21)13-19(18)27(28)29/h2-8,13H,9-12,14H2,1H3/p+1