3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one

Systemtic Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C19H18N4O5S MolecularWeight: 414.43502

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=CC(=CC(=C2OCO1)CSC3=NNC(=O)N3CCC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1C2=CC(=CC(=C2OCO1)CSC3=NNC(=O)N3CCC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C19H18N4O5S/c24-18-20-21-19(22(18)7-6-13-4-2-1-3-5-13)29-11-15-9-16(23(25)26)8-14-10-27-12-28-17(14)15/h1-5,8-9H,6-7,10-12H2,(H,20,24)