1-[2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidin-1-ium

Systemtic Name: 1-[2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidin-1-ium Openeye Name: 1-[2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidin-1-ium CAS Name: 1-[2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]ethyl]piperidin-1-ium IUPAC Name: 1-[2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidin-1-ium Traditional Name: 1-[2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]ethyl]piperidin-1-ium Formula: C21H24N5O2S+ MolecularWeight: 410.51256

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CC[NH+](CC1)CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H23N5O2S/c27-26(28)19-11-9-17(10-12-19)20-22-23-21(25(20)18-7-3-1-4-8-18)29-16-15-24-13-5-2-6-14-24/h1,3-4,7-12H,2,5-6,13-16H2/p+1