1-[[5-[(7-bromanyl-2-oxidanylidene-chromen-4-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one

Systemtic Name: 1-[[5-[(7-bromanyl-2-oxidanylidene-chromen-4-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-[(7-bromo-2-oxo-chromen-4-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-[(7-bromo-2-oxo-1-benzopyran-4-yl)methylthio]-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-[(7-bromo-2-keto-chromen-4-yl)methylthio]-4-ethyl-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C21H23BrN4O3S MolecularWeight: 491.40132

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC2=CC(=O)OC3=C2C=CC(=C3)Br)CN4CCCCCC4=O

Isomeric SMILES

CCN1C(=NN=C1SCC2=CC(=O)OC3=C2C=CC(=C3)Br)CN4CCCCCC4=O

InChI

InChI=1S/C21H23BrN4O3S/c1-2-26-18(12-25-9-5-3-4-6-19(25)27)23-24-21(26)30-13-14-10-20(28)29-17-11-15(22)7-8-16(14)17/h7-8,10-11H,2-6,9,12-13H2,1H3