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

Systemtic Name: methyl 3-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate Openeye Name: methyl 3-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate CAS Name: 3-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]propanoic acid methyl ester IUPAC Name: methyl 3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanoate Traditional Name: 3-[[4-benzyl-5-(4-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=CC=NC=C3

Isomeric SMILES

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

InChI

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