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

Systemtic Name: 4-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C22H18N4O3S MolecularWeight: 418.46832

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)C4=CC=NC=C4

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)C4=CC=NC=C4

InChI

InChI=1S/C22H18N4O3S/c1-29-19-8-6-18(7-9-19)26-20(16-10-12-23-13-11-16)24-25-22(26)30-14-15-2-4-17(5-3-15)21(27)28/h2-13H,14H2,1H3,(H,27,28)