6-(3-bromanyl-5-ethoxy-4-methoxy-phenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Systemtic Name: 6-(3-bromanyl-5-ethoxy-4-methoxy-phenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Openeye Name: 6-(3-bromo-5-ethoxy-4-methoxy-phenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine CAS Name: 6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-(pentylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine IUPAC Name: 6-(3-bromo-5-ethoxy-4-methoxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Traditional Name: 3-(amylthio)-6-(3-bromo-5-ethoxy-4-methoxy-phenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Formula: C24H27BrN4O3S MolecularWeight: 531.46518

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC(=C(C(=C4)Br)OC)OCC)N=N1

Isomeric SMILES

CCCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC(=C(C(=C4)Br)OC)OCC)N=N1

InChI

InChI=1S/C24H27BrN4O3S/c1-4-6-9-12-33-24-27-23-20(28-29-24)16-10-7-8-11-18(16)26-22(32-23)15-13-17(25)21(30-3)19(14-15)31-5-2/h7-8,10-11,13-14,22,26H,4-6,9,12H2,1-3H3