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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=NC(N=N1)(CC2=CC=C(C=C2)C3=CC=CC=C3C#N)S

Isomeric SMILES

CCCCCC1=NC(N=N1)(CC2=CC=C(C=C2)C3=CC=CC=C3C#N)S

InChI

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