7-bromanyl-4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one

Systemtic Name: 7-bromanyl-4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one Openeye Name: 4-[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromo-chromen-2-one CAS Name: 7-bromo-4-[[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)thio]methyl]-1-benzopyran-2-one IUPAC Name: 7-bromo-4-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one Traditional Name: 4-[[(4-allyl-5-cyclohexyl-1,2,4-triazol-3-yl)thio]methyl]-7-bromo-coumarin Formula: C21H22BrN3O2S MolecularWeight: 460.38728

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC2=CC(=O)OC3=C2C=CC(=C3)Br)C4CCCCC4

Isomeric SMILES

C=CCN1C(=NN=C1SCC2=CC(=O)OC3=C2C=CC(=C3)Br)C4CCCCC4

InChI

InChI=1S/C21H22BrN3O2S/c1-2-10-25-20(14-6-4-3-5-7-14)23-24-21(25)28-13-15-11-19(26)27-18-12-16(22)8-9-17(15)18/h2,8-9,11-12,14H,1,3-7,10,13H2