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

Systemtic Name: 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-sulfanyl-methyl]benzoic acid Openeye Name: 4-[[5-(4-pyridyl)-4-(tetrahydrofuran-2-ylmethyl)-1,2,4-triazol-3-yl]-sulfanyl-methyl]benzoic acid CAS Name: 4-[mercapto-[4-(2-oxolanylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]benzoic acid IUPAC Name: 4-[[4-(oxolan-2-ylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]-sulfanylmethyl]benzoic acid Traditional Name: 4-[mercapto-[5-(4-pyridyl)-4-(tetrahydrofurfuryl)-1,2,4-triazol-3-yl]methyl]benzoic acid Formula: C20H20N4O3S MolecularWeight: 396.4628

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(OC1)CN2C(=NN=C2C(C3=CC=C(C=C3)C(=O)O)S)C4=CC=NC=C4

Isomeric SMILES

C1CC(OC1)CN2C(=NN=C2C(C3=CC=C(C=C3)C(=O)O)S)C4=CC=NC=C4

InChI

InChI=1S/C20H20N4O3S/c25-20(26)15-5-3-13(4-6-15)17(28)19-23-22-18(14-7-9-21-10-8-14)24(19)12-16-2-1-11-27-16/h3-10,16-17,28H,1-2,11-12H2,(H,25,26)