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

Systemtic Name: ethyl 2-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: ethyl 2-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetate Traditional Name: 2-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester Formula: C18H18N4O2S MolecularWeight: 354.42612

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)C3=CC=NC=C3

Isomeric SMILES

CCOC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)C3=CC=NC=C3

InChI

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