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

Systemtic Name: 4-[(4-phenethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-phenethyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[(4-phenethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid IUPAC Name: 4-[(4-phenethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-phenethyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C23H20N4O2S MolecularWeight: 416.4955

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCN2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)C4=CC=NC=C4

Isomeric SMILES

C1=CC=C(C=C1)CCN2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)C4=CC=NC=C4

InChI

InChI=1S/C23H20N4O2S/c28-22(29)20-8-6-18(7-9-20)16-30-23-26-25-21(19-10-13-24-14-11-19)27(23)15-12-17-4-2-1-3-5-17/h1-11,13-14H,12,15-16H2,(H,28,29)