2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenecarbonitrile

Systemtic Name: 2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile CAS Name: 2-[4-[[3-butyl-5-[(2-chlorophenyl)methylthio]-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile Traditional Name: 2-[4-[[3-butyl-5-[(2-chlorobenzyl)thio]-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile Formula: C27H25ClN4S MolecularWeight: 473.0322

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)SCC4=CC=CC=C4Cl

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)SCC4=CC=CC=C4Cl

InChI

InChI=1S/C27H25ClN4S/c1-2-3-12-26-30-31-27(33-19-23-9-5-7-11-25(23)28)32(26)18-20-13-15-21(16-14-20)24-10-6-4-8-22(24)17-29/h4-11,13-16H,2-3,12,18-19H2,1H3