1-[6-(4-dimethylaminophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone

Systemtic Name: 1-[6-(4-dimethylaminophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone Openeye Name: 1-[6-(4-dimethylaminophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone CAS Name: 1-[6-(4-dimethylaminophenyl)-3-(pentylthio)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone IUPAC Name: 1-[6-(4-dimethylaminophenyl)-3-pentylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone Traditional Name: 1-[3-(amylthio)-6-(4-dimethylaminophenyl)-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]ethanone Formula: C25H29N5O2S MolecularWeight: 463.59506

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(C3=CC=CC=C3N(C(O2)C4=CC=C(C=C4)N(C)C)C(=O)C)N=N1

Isomeric SMILES

CCCCCSC1=NC2=C(C3=CC=CC=C3N(C(O2)C4=CC=C(C=C4)N(C)C)C(=O)C)N=N1

InChI

InChI=1S/C25H29N5O2S/c1-5-6-9-16-33-25-26-23-22(27-28-25)20-10-7-8-11-21(20)30(17(2)31)24(32-23)18-12-14-19(15-13-18)29(3)4/h7-8,10-15,24H,5-6,9,16H2,1-4H3