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

Systemtic Name: 6-(3-bromanyl-4-methoxy-phenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Openeye Name: 6-(3-bromo-4-methoxy-phenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine CAS Name: 6-(3-bromo-4-methoxyphenyl)-3-(butylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine IUPAC Name: 6-(3-bromo-4-methoxyphenyl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Traditional Name: 6-(3-bromo-4-methoxy-phenyl)-3-(butylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Formula: C21H21BrN4O2S MolecularWeight: 473.38604

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC(=C(C=C4)OC)Br)N=N1

Isomeric SMILES

CCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC(=C(C=C4)OC)Br)N=N1

InChI

InChI=1S/C21H21BrN4O2S/c1-3-4-11-29-21-24-20-18(25-26-21)14-7-5-6-8-16(14)23-19(28-20)13-9-10-17(27-2)15(22)12-13/h5-10,12,19,23H,3-4,11H2,1-2H3