1-methyl-4-[4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-phenyl]sulfonyl-piperazin-1-ium

Systemtic Name: 1-methyl-4-[4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-nitro-phenyl]sulfonyl-piperazin-1-ium Openeye Name: 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium CAS Name: 1-methyl-4-[4-[[4-methyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-3-nitrophenyl]sulfonylpiperazin-1-ium IUPAC Name: 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium Traditional Name: 1-[4-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Formula: C21H25N6O4S2+ MolecularWeight: 489.591

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NN=C(N3C)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NN=C(N3C)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H24N6O4S2/c1-24-10-12-26(13-11-24)33(30,31)17-8-9-19(18(15-17)27(28)29)32-21-23-22-20(25(21)2)14-16-6-4-3-5-7-16/h3-9,15H,10-14H2,1-2H3/p+1