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

Systemtic Name: 3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-5-(phenylmethyl)-1H-1,2,4-triazole Openeye Name: 5-benzyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole CAS Name: 3-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-5-(phenylmethyl)-1H-1,2,4-triazole IUPAC Name: 5-benzyl-3-[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl-1H-1,2,4-triazole Traditional Name: 5-benzyl-3-[[2-nitro-4-(trifluoromethyl)phenyl]thio]-1H-1,2,4-triazole Formula: C16H11F3N4O2S MolecularWeight: 380.34435

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=NC(=NN2)SC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CC2=NC(=NN2)SC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C16H11F3N4O2S/c17-16(18,19)11-6-7-13(12(9-11)23(24)25)26-15-20-14(21-22-15)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,20,21,22)