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

Systemtic Name: 4-[[4-azaniumyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-azaniumyl-5-(m-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-ammonio-5-(3-methylphenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 4-[[4-azaniumyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-ammonio-5-(m-tolyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate Formula: C17H16N4O2S MolecularWeight: 340.39954

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC(=C1)C2=NN=C(N2[NH3+])SCC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

CC1=CC=CC(=C1)C2=NN=C(N2[NH3+])SCC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C17H16N4O2S/c1-11-3-2-4-14(9-11)15-19-20-17(21(15)18)24-10-12-5-7-13(8-6-12)16(22)23/h2-9H,10,18H2,1H3,(H,22,23)