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

Systemtic Name: 2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile CAS Name: 2-[4-[[3-butyl-5-(methylthio)-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[(3-butyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile Traditional Name: 2-[4-[[3-butyl-5-(methylthio)-1,2,4-triazol-4-yl]methyl]phenyl]benzonitrile Formula: C21H22N4S MolecularWeight: 362.49118

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4S/c1-3-4-9-20-23-24-21(26-2)25(20)15-16-10-12-17(13-11-16)19-8-6-5-7-18(19)14-22/h5-8,10-13H,3-4,9,15H2,1-2H3