2-[4-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzenecarbonitrile

Systemtic Name: 2-[4-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile CAS Name: 2-[4-[[(5-pentyl-1H-1,2,4-triazol-3-yl)thio]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[(5-pentyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]benzonitrile Traditional Name: 2-[4-[[(5-amyl-1H-1,2,4-triazol-3-yl)thio]methyl]phenyl]benzonitrile Formula: C21H22N4S MolecularWeight: 362.49118

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=NC(=NN1)SCC2=CC=C(C=C2)C3=CC=CC=C3C#N

Isomeric SMILES

CCCCCC1=NC(=NN1)SCC2=CC=C(C=C2)C3=CC=CC=C3C#N

InChI

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