5-butyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-one

Systemtic Name: 5-butyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-one Openeye Name: 5-butyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-one CAS Name: 5-butyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-one IUPAC Name: 5-butyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-one Traditional Name: 5-butyl-2-[4-nitro-2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-one Formula: C13H13F3N4O3 MolecularWeight: 330.26253

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=O)N(N1)C2=C(C=C(C=C2)[N+](=O)[O-])C(F)(F)F

Isomeric SMILES

CCCCC1=NC(=O)N(N1)C2=C(C=C(C=C2)[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C13H13F3N4O3/c1-2-3-4-11-17-12(21)19(18-11)10-6-5-8(20(22)23)7-9(10)13(14,15)16/h5-7H,2-4H2,1H3,(H,17,18,21)