methyl 4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[[4-(2-furylmethyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-(2-furanylmethyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-(2-furfuryl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C21H18N4O3S MolecularWeight: 406.45762

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC=CO3)C4=CN=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC=CO3)C4=CN=CC=C4

InChI

InChI=1S/C21H18N4O3S/c1-27-20(26)16-8-6-15(7-9-16)14-29-21-24-23-19(17-4-2-10-22-12-17)25(21)13-18-5-3-11-28-18/h2-12H,13-14H2,1H3