methyl 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoate

Systemtic Name: methyl 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoate Openeye Name: methyl 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoate CAS Name: 4-[3-(butylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid methyl ester IUPAC Name: methyl 4-(3-butylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)benzoate Traditional Name: 4-[3-(butylthio)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid methyl ester Formula: C22H22N4O3S MolecularWeight: 422.50008

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H22N4O3S/c1-3-4-13-30-22-24-20-18(25-26-22)16-7-5-6-8-17(16)23-19(29-20)14-9-11-15(12-10-14)21(27)28-2/h5-12,19,23H,3-4,13H2,1-2H3