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

Systemtic Name: 2-[4-[(3-butyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[(3-butyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile CAS Name: 2-[4-[[3-butyl-5-(phenethylthio)-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[(3-butyl-5-phenethylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile Traditional Name: 2-[4-[[3-butyl-5-(phenethylthio)-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile Formula: C28H28N4S MolecularWeight: 452.61372

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)SCCC4=CC=CC=C4

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)SCCC4=CC=CC=C4

InChI

InChI=1S/C28H28N4S/c1-2-3-13-27-30-31-28(33-19-18-22-9-5-4-6-10-22)32(27)21-23-14-16-24(17-15-23)26-12-8-7-11-25(26)20-29/h4-12,14-17H,2-3,13,18-19,21H2,1H3