1-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one

Systemtic Name: 1-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[4-ethyl-5-[(4-nitrophenyl)methylthio]-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[4-ethyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[4-ethyl-5-[(4-nitrobenzyl)thio]-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C18H23N5O3S MolecularWeight: 389.47192

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])CN3CCCCCC3=O

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])CN3CCCCCC3=O

InChI

InChI=1S/C18H23N5O3S/c1-2-22-16(12-21-11-5-3-4-6-17(21)24)19-20-18(22)27-13-14-7-9-15(10-8-14)23(25)26/h7-10H,2-6,11-13H2,1H3