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

Systemtic Name: 3-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one Openeye Name: 3-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one CAS Name: 3-[[4-(phenylmethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]-2-butanone IUPAC Name: 3-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one Traditional Name: 3-[[4-benzyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]butan-2-one Formula: C18H18N4OS MolecularWeight: 338.42672

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)SC1=NN=C(N1CC2=CC=CC=C2)C3=CC=NC=C3

Isomeric SMILES

CC(C(=O)C)SC1=NN=C(N1CC2=CC=CC=C2)C3=CC=NC=C3

InChI

InChI=1S/C18H18N4OS/c1-13(23)14(2)24-18-21-20-17(16-8-10-19-11-9-16)22(18)12-15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3