1-[(6S)-6-(3-nitrophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

Systemtic Name: 1-[(6S)-6-(3-nitrophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone Openeye Name: 1-[(6S)-6-(3-nitrophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone CAS Name: 1-[(6S)-6-(3-nitrophenyl)-3-(propylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone IUPAC Name: 1-[(6S)-6-(3-nitrophenyl)-3-propylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone Traditional Name: 1-[(6S)-6-(3-nitrophenyl)-3-(propylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone Formula: C21H19N5O4S MolecularWeight: 437.47166

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NC2=C(C3=CC=CC=C3N(C(O2)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)C)N=N1

Isomeric SMILES

CCCSC1=NC2=C(C3=CC=CC=C3N([C@@H](O2)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)C)N=N1

InChI

InChI=1S/C21H19N5O4S/c1-3-11-31-21-22-19-18(23-24-21)16-9-4-5-10-17(16)25(13(2)27)20(30-19)14-7-6-8-15(12-14)26(28)29/h4-10,12,20H,3,11H2,1-2H3/t20-/m0/s1