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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=NN=C(N2N)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)