S-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl] 2-(3-nitrophenyl)ethanethioate

Systemtic Name: S-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl] 2-(3-nitrophenyl)ethanethioate Openeye Name: S-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl] 2-(3-nitrophenyl)ethanethioate CAS Name: 2-(3-nitrophenyl)ethanethioic acid S-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl] ester IUPAC Name: S-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl] 2-(3-nitrophenyl)ethanethioate Traditional Name: 2-(3-nitrophenyl)ethanethioic acid S-[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl] ester Formula: C12H9F3N4O3S MolecularWeight: 346.28507

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SC(=O)CC2=CC(=CC=C2)[N+](=O)[O-])C(F)(F)F

Isomeric SMILES

CN1C(=NN=C1SC(=O)CC2=CC(=CC=C2)[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C12H9F3N4O3S/c1-18-10(12(13,14)15)16-17-11(18)23-9(20)6-7-3-2-4-8(5-7)19(21)22/h2-5H,6H2,1H3