3-pentylsulfanyl-6-(2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Systemtic Name: 3-pentylsulfanyl-6-(2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Openeye Name: 6-(2-benzyloxyphenyl)-3-pentylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine CAS Name: 3-(pentylthio)-6-(2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine IUPAC Name: 3-pentylsulfanyl-6-(2-phenylmethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Traditional Name: 3-(amylthio)-6-(2-benzoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine Formula: C28H28N4O2S MolecularWeight: 484.61252

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC=CC=C4OCC5=CC=CC=C5)N=N1

Isomeric SMILES

CCCCCSC1=NC2=C(C3=CC=CC=C3NC(O2)C4=CC=CC=C4OCC5=CC=CC=C5)N=N1

InChI

InChI=1S/C28H28N4O2S/c1-2-3-11-18-35-28-30-27-25(31-32-28)21-14-7-9-16-23(21)29-26(34-27)22-15-8-10-17-24(22)33-19-20-12-5-4-6-13-20/h4-10,12-17,26,29H,2-3,11,18-19H2,1H3