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

Systemtic Name: 3-[[4-azanyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C11H9F3N4O2S MolecularWeight: 318.27497

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C11H9F3N4O2S/c12-11(13,14)9-16-17-10(18(9)15)21-5-6-2-1-3-7(4-6)8(19)20/h1-4H,5,15H2,(H,19,20)