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

Systemtic Name: 4-[(4-azaniumyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Openeye Name: 4-[(4-azaniumyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(4-ammonio-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzoate IUPAC Name: 4-[(4-azaniumyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(4-ammonio-5-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzoate Formula: C16H14N4O2S MolecularWeight: 326.37296

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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-]

Isomeric SMILES

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

InChI

InChI=1S/C16H14N4O2S/c17-20-14(12-4-2-1-3-5-12)18-19-16(20)23-10-11-6-8-13(9-7-11)15(21)22/h1-9H,10,17H2,(H,21,22)