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

Systemtic Name: methyl 3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 3-[[[4-phenyl-5-(1-pyrrolidinylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 3-[[[4-phenyl-5-(pyrrolidinomethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester Formula: C22H24N4O2S MolecularWeight: 408.51656

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2C3=CC=CC=C3)CN4CCCC4

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)CSC2=NN=C(N2C3=CC=CC=C3)CN4CCCC4

InChI

InChI=1S/C22H24N4O2S/c1-28-21(27)18-9-7-8-17(14-18)16-29-22-24-23-20(15-25-12-5-6-13-25)26(22)19-10-3-2-4-11-19/h2-4,7-11,14H,5-6,12-13,15-16H2,1H3