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

Systemtic Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Openeye Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate CAS Name: 2-[[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]methyl]benzoate IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 2-[[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]methyl]benzoate Formula: C12H12N3O2S- MolecularWeight: 262.30758

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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)/p-1