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

Systemtic Name: 4-[[4-(3-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-(m-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-(3-methylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-(3-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-(m-tolyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C22H18N4O2S MolecularWeight: 402.46892

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)C4=CN=CC=C4

Isomeric SMILES

CC1=CC(=CC=C1)N2C(=NN=C2SCC3=CC=C(C=C3)C(=O)O)C4=CN=CC=C4

InChI

InChI=1S/C22H18N4O2S/c1-15-4-2-6-19(12-15)26-20(18-5-3-11-23-13-18)24-25-22(26)29-14-16-7-9-17(10-8-16)21(27)28/h2-13H,14H2,1H3,(H,27,28)