(2S)-4-methyl-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2-phenyl-piperazin-4-ium

Systemtic Name: (2S)-4-methyl-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2-phenyl-piperazin-4-ium Openeye Name: (2S)-4-methyl-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2-phenyl-piperazin-4-ium CAS Name: (2S)-4-methyl-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2-phenylpiperazin-4-ium IUPAC Name: (2S)-4-methyl-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2-phenylpiperazin-4-ium Traditional Name: (2S)-4-methyl-1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2-phenyl-piperazin-4-ium Formula: C20H23N6O2+ MolecularWeight: 379.43562

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(C(C1)C2=CC=CC=C2)CN3C=NC(=N3)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN([C@H](C1)C2=CC=CC=C2)CN3C=NC(=N3)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H22N6O2/c1-23-11-12-24(19(13-23)16-5-3-2-4-6-16)15-25-14-21-20(22-25)17-7-9-18(10-8-17)26(27)28/h2-10,14,19H,11-13,15H2,1H3/p+1/t19-/m1/s1