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

Systemtic Name: 5-(4-tert-butylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole Openeye Name: 5-(4-tert-butylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole CAS Name: 5-(4-tert-butylphenyl)-3-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-1H-1,2,4-triazole IUPAC Name: 5-(4-tert-butylphenyl)-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole Traditional Name: 5-(4-tert-butylphenyl)-3-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-1H-1,2,4-triazole Formula: C19H17F3N4O2S MolecularWeight: 422.42409

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H17F3N4O2S/c1-18(2,3)12-6-4-11(5-7-12)16-23-17(25-24-16)29-15-9-8-13(19(20,21)22)10-14(15)26(27)28/h4-10H,1-3H3,(H,23,24,25)