methyl 3-[[4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: methyl 3-[[4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[[4-benzyl-5-(2-thienyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[[4-benzyl-5-(2-thienyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C22H19N3O2S2 MolecularWeight: 421.53516

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CC=CS4

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CC=CS4

InChI

InChI=1S/C22H19N3O2S2/c1-27-21(26)18-10-5-9-17(13-18)15-29-22-24-23-20(19-11-6-12-28-19)25(22)14-16-7-3-2-4-8-16/h2-13H,14-15H2,1H3