6-(4-chloranyl-3-nitro-phenyl)-3-(phenylmethylsulfanyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Systemtic Name: 6-(4-chloranyl-3-nitro-phenyl)-3-(phenylmethylsulfanyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Openeye Name: 3-benzylsulfanyl-6-(4-chloro-3-nitro-phenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine CAS Name: 6-(4-chloro-3-nitrophenyl)-3-(phenylmethylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine IUPAC Name: 3-benzylsulfanyl-6-(4-chloro-3-nitrophenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Traditional Name: 3-(benzylthio)-6-(4-chloro-3-nitro-phenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Formula: C23H16ClN5O3S MolecularWeight: 477.92284

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSC2=NC3=C(C4=CC=CC=C4NC(O3)C5=CC(=C(C=C5)Cl)[N+](=O)[O-])N=N2

Isomeric SMILES

C1=CC=C(C=C1)CSC2=NC3=C(C4=CC=CC=C4NC(O3)C5=CC(=C(C=C5)Cl)[N+](=O)[O-])N=N2

InChI

InChI=1S/C23H16ClN5O3S/c24-17-11-10-15(12-19(17)29(30)31)21-25-18-9-5-4-8-16(18)20-22(32-21)26-23(28-27-20)33-13-14-6-2-1-3-7-14/h1-12,21,25H,13H2