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

Systemtic Name: methyl 4-[[4-(phenylmethyl)-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: methyl 4-[(4-benzyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate CAS Name: 4-[[[4-(phenylmethyl)-5-(2-pyrrolidinyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[(4-benzyl-5-pyrrolidin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[(4-benzyl-5-pyrrolidin-2-yl-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=C(C=C1)CSC2=NN=C(N2CC3=CC=CC=C3)C4CCCN4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CSC2=NN=C(N2CC3=CC=CC=C3)C4CCCN4

InChI

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