N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide

Systemtic Name: N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide Openeye Name: N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-benzamide CAS Name: N-[2-(4-ethyl-1-piperazin-4-iumyl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitrobenzamide IUPAC Name: N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide Traditional Name: N-[2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)thio]-3-nitro-benzamide Formula: C22H26N7O3S+ MolecularWeight: 468.55194

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=CC=CC=C2NC(=O)C3=CC(=C(C=C3)SC4=NN=CN4C)[N+](=O)[O-]

InChI

InChI=1S/C22H25N7O3S/c1-3-27-10-12-28(13-11-27)18-7-5-4-6-17(18)24-21(30)16-8-9-20(19(14-16)29(31)32)33-22-25-23-15-26(22)2/h4-9,14-15H,3,10-13H2,1-2H3,(H,24,30)/p+1