methyl 2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Systemtic Name: methyl 2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate Openeye Name: methyl 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate CAS Name: 2-[[4-(phenylmethyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]propanoic acid methyl ester IUPAC Name: methyl 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate Traditional Name: 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]propionic acid methyl ester Formula: C18H18N4O2S MolecularWeight: 354.42612

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC)SC1=NN=C(N1CC2=CC=CC=C2)C3=CN=CC=C3

Isomeric SMILES

CC(C(=O)OC)SC1=NN=C(N1CC2=CC=CC=C2)C3=CN=CC=C3

InChI

InChI=1S/C18H18N4O2S/c1-13(17(23)24-2)25-18-21-20-16(15-9-6-10-19-11-15)22(18)12-14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3