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

Systemtic Name: 4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile Openeye Name: 4-[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]butanenitrile CAS Name: 4-[[4-(2,6-diethylphenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]butanenitrile IUPAC Name: 4-[[4-(2,6-diethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile Traditional Name: 4-[[4-(2,6-diethylphenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]butyronitrile Formula: C21H23N5S MolecularWeight: 377.50582

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SCCCC#N)C3=CN=CC=C3

Isomeric SMILES

CCC1=C(C(=CC=C1)CC)N2C(=NN=C2SCCCC#N)C3=CN=CC=C3

InChI

InChI=1S/C21H23N5S/c1-3-16-9-7-10-17(4-2)19(16)26-20(18-11-8-13-23-15-18)24-25-21(26)27-14-6-5-12-22/h7-11,13,15H,3-6,14H2,1-2H3