methyl 4-[[4-azanyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[4-azanyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C12H11F3N4O2S MolecularWeight: 332.30155

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2N)C(F)(F)F

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2N)C(F)(F)F

InChI

InChI=1S/C12H11F3N4O2S/c1-21-9(20)8-4-2-7(3-5-8)6-22-11-18-17-10(19(11)16)12(13,14)15/h2-5H,6,16H2,1H3