4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one

Systemtic Name: 4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one Openeye Name: 4-[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-one CAS Name: 4-[[4-(2,6-diethylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]-2-butanone IUPAC Name: 4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one Traditional Name: 4-[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]butan-2-one Formula: C21H24N4OS MolecularWeight: 380.50646

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SCCC(=O)C)C3=CN=CC=C3

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SCCC(=O)C)C3=CN=CC=C3

InChI

InChI=1S/C21H24N4OS/c1-4-16-8-6-9-17(5-2)19(16)25-20(18-10-7-12-22-14-18)23-24-21(25)27-13-11-15(3)26/h6-10,12,14H,4-5,11,13H2,1-3H3