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

Systemtic Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 2-[[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 2-[[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C12H13N3O2S MolecularWeight: 263.31552

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C)SCC2=CC=CC=C2C(=O)O

Isomeric SMILES

CC1=NN=C(N1C)SCC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C12H13N3O2S/c1-8-13-14-12(15(8)2)18-7-9-5-3-4-6-10(9)11(16)17/h3-6H,7H2,1-2H3,(H,16,17)