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

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

COC(=O)CCSC1=NN=C(N1CC2=CC=CC=C2)C3=CN=CC=C3

Isomeric SMILES

COC(=O)CCSC1=NN=C(N1CC2=CC=CC=C2)C3=CN=CC=C3

InChI

InChI=1S/C18H18N4O2S/c1-24-16(23)9-11-25-18-21-20-17(15-8-5-10-19-12-15)22(18)13-14-6-3-2-4-7-14/h2-8,10,12H,9,11,13H2,1H3