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

Systemtic Name: 1-[4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Openeye Name: 1-[4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium CAS Name: 1-[4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)thio]-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium IUPAC Name: 1-[4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium Traditional Name: 1-[4-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)thio]-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Formula: C18H25N6O4S2+ MolecularWeight: 453.5589

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NNC(=N3)C4CCCC4)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)SC3=NNC(=N3)C4CCCC4)[N+](=O)[O-]

InChI

InChI=1S/C18H24N6O4S2/c1-22-8-10-23(11-9-22)30(27,28)14-6-7-16(15(12-14)24(25)26)29-18-19-17(20-21-18)13-4-2-3-5-13/h6-7,12-13H,2-5,8-11H2,1H3,(H,19,20,21)/p+1