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

Systemtic Name: 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Openeye Name: 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate CAS Name: 4-[[(1-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzoate IUPAC Name: 4-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(1-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzoate Formula: C16H12N3O2S- MolecularWeight: 310.35038

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C=NC(=N2)SCC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)N2C=NC(=N2)SCC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C16H13N3O2S/c20-15(21)13-8-6-12(7-9-13)10-22-16-17-11-19(18-16)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,20,21)/p-1