3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(4-pentylphenyl)-1H-1,2,4-triazole

Systemtic Name: 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(4-pentylphenyl)-1H-1,2,4-triazole Openeye Name: 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(4-pentylphenyl)-1H-1,2,4-triazole CAS Name: 3-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-5-(4-pentylphenyl)-1H-1,2,4-triazole IUPAC Name: 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(4-pentylphenyl)-1H-1,2,4-triazole Traditional Name: 5-(4-amylphenyl)-3-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-1H-1,2,4-triazole Formula: C20H19F3N4O2S MolecularWeight: 436.45067

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)C2=NC(=NN2)SC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C2=NC(=NN2)SC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C20H19F3N4O2S/c1-2-3-4-5-13-6-8-14(9-7-13)18-24-19(26-25-18)30-17-11-10-15(20(21,22)23)12-16(17)27(28)29/h6-12H,2-5H2,1H3,(H,24,25,26)