6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Systemtic Name: 6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Openeye Name: 6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine CAS Name: 6-(1,3-benzodioxol-5-yl)-3-(butylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine IUPAC Name: 6-(1,3-benzodioxol-5-yl)-3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Traditional Name: 6-(1,3-benzodioxol-5-yl)-3-(butylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Formula: C21H20N4O3S MolecularWeight: 408.4735

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC5=C(C=C4)OCO5)N=N1

Isomeric SMILES

CCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC5=C(C=C4)OCO5)N=N1

InChI

InChI=1S/C21H20N4O3S/c1-2-3-10-29-21-23-20-18(24-25-21)14-6-4-5-7-15(14)22-19(28-20)13-8-9-16-17(11-13)27-12-26-16/h4-9,11,19,22H,2-3,10,12H2,1H3