4-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-sulfanyl-methyl]benzoic acid

Systemtic Name: 4-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-sulfanyl-methyl]benzoic acid Openeye Name: 4-[[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]-sulfanyl-methyl]benzoic acid CAS Name: 4-[mercapto-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]benzoic acid IUPAC Name: 4-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-sulfanylmethyl]benzoic acid Traditional Name: 4-[mercapto-[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]methyl]benzoic acid Formula: C15H12N4O2S MolecularWeight: 312.34638

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(C2=NC(=NN2)C3=CC=NC=C3)S)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1C(C2=NC(=NN2)C3=CC=NC=C3)S)C(=O)O

InChI

InChI=1S/C15H12N4O2S/c20-15(21)11-3-1-9(2-4-11)12(22)14-17-13(18-19-14)10-5-7-16-8-6-10/h1-8,12,22H,(H,20,21)(H,17,18,19)