4-[(4-methyl-1,2,4-triazol-3-yl)-sulfanyl-methyl]benzoic acid

Systemtic Name: 4-[(4-methyl-1,2,4-triazol-3-yl)-sulfanyl-methyl]benzoic acid Openeye Name: 4-[(4-methyl-1,2,4-triazol-3-yl)-sulfanyl-methyl]benzoic acid CAS Name: 4-[mercapto-(4-methyl-1,2,4-triazol-3-yl)methyl]benzoic acid IUPAC Name: 4-[(4-methyl-1,2,4-triazol-3-yl)-sulfanylmethyl]benzoic acid Traditional Name: 4-[mercapto-(4-methyl-1,2,4-triazol-3-yl)methyl]benzoic acid Formula: C11H11N3O2S MolecularWeight: 249.28894

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NN=C1C(C2=CC=C(C=C2)C(=O)O)S

Isomeric SMILES

CN1C=NN=C1C(C2=CC=C(C=C2)C(=O)O)S

InChI

InChI=1S/C11H11N3O2S/c1-14-6-12-13-10(14)9(17)7-2-4-8(5-3-7)11(15)16/h2-6,9,17H,1H3,(H,15,16)