3-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: 3-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: 3-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 3-[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[5-(3-acetamidophenyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoate Formula: C18H15N4O3S- MolecularWeight: 367.4017

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=CC(=C1)C2=NC(=NN2)SCC3=CC=CC(=C3)C(=O)[O-]

Isomeric SMILES

CC(=O)NC1=CC=CC(=C1)C2=NC(=NN2)SCC3=CC=CC(=C3)C(=O)[O-]

InChI

InChI=1S/C18H16N4O3S/c1-11(23)19-15-7-3-5-13(9-15)16-20-18(22-21-16)26-10-12-4-2-6-14(8-12)17(24)25/h2-9H,10H2,1H3,(H,19,23)(H,24,25)(H,20,21,22)/p-1