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

Systemtic Name: 4-[[4-azaniumyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-azaniumyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-ammonio-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 4-[[4-azaniumyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-ammonio-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate Formula: C16H13ClN4O2S MolecularWeight: 360.81802

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H13ClN4O2S/c17-13-4-2-1-3-12(13)14-19-20-16(21(14)18)24-9-10-5-7-11(8-6-10)15(22)23/h1-8H,9,18H2,(H,22,23)