[4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-bromanylbenzoate

Systemtic Name: [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-bromanylbenzoate Openeye Name: [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [4-[3-(methylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] ester IUPAC Name: [4-(3-methylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)phenyl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [4-[3-(methylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenyl] ester Formula: C24H17BrN4O3S MolecularWeight: 521.38578

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC=C(C=C4)OC(=O)C5=CC=C(C=C5)Br)N=N1

Isomeric SMILES

CSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC=C(C=C4)OC(=O)C5=CC=C(C=C5)Br)N=N1

InChI

InChI=1S/C24H17BrN4O3S/c1-33-24-27-22-20(28-29-24)18-4-2-3-5-19(18)26-21(32-22)14-8-12-17(13-9-14)31-23(30)15-6-10-16(25)11-7-15/h2-13,21,26H,1H3