4-butyl-3-[[(2S)-6-fluoranyl-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one

Systemtic Name: 4-butyl-3-[[(2S)-6-fluoranyl-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one Openeye Name: 4-butyl-3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one CAS Name: 4-butyl-3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylthio]-1H-1,2,4-triazol-5-one IUPAC Name: 4-butyl-3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1H-1,2,4-triazol-5-one Traditional Name: 4-butyl-3-[[(2S)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methylthio]-1H-1,2,4-triazol-5-one Formula: C21H22FN3O3S MolecularWeight: 415.481083

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)NN=C1SCC2=C3C(=CC(=C2)F)COC(O3)C4=CC=CC=C4

Isomeric SMILES

CCCCN1C(=O)NN=C1SCC2=C3C(=CC(=C2)F)CO[C@@H](O3)C4=CC=CC=C4

InChI

InChI=1S/C21H22FN3O3S/c1-2-3-9-25-20(26)23-24-21(25)29-13-16-11-17(22)10-15-12-27-19(28-18(15)16)14-7-5-4-6-8-14/h4-8,10-11,19H,2-3,9,12-13H2,1H3,(H,23,26)/t19-/m0/s1