N-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

Systemtic Name: N-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Openeye Name: N-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide CAS Name: N-[[4-ethyl-5-[(4-nitrophenyl)methylthio]-1,2,4-triazol-3-yl]methyl]-1-adamantanecarboxamide IUPAC Name: N-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Traditional Name: N-[[4-ethyl-5-[(4-nitrobenzyl)thio]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide Formula: C23H29N5O3S MolecularWeight: 455.57306

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])CNC(=O)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])CNC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H29N5O3S/c1-2-27-20(25-26-22(27)32-14-15-3-5-19(6-4-15)28(30)31)13-24-21(29)23-10-16-7-17(11-23)9-18(8-16)12-23/h3-6,16-18H,2,7-14H2,1H3,(H,24,29)