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

Systemtic Name: 2-[4-[[3-butyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile CAS Name: 2-[4-[[3-butyl-5-(phenylmethylthio)-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[(3-benzylsulfanyl-5-butyl-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile Traditional Name: 2-[4-[[3-(benzylthio)-5-butyl-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile Formula: C27H26N4S MolecularWeight: 438.58714

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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=C4

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)SCC4=CC=CC=C4

InChI

InChI=1S/C27H26N4S/c1-2-3-13-26-29-30-27(32-20-22-9-5-4-6-10-22)31(26)19-21-14-16-23(17-15-21)25-12-8-7-11-24(25)18-28/h4-12,14-17H,2-3,13,19-20H2,1H3