2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile

Systemtic Name: 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile Openeye Name: 2-[4-[[5-(4-ethylphenyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile CAS Name: 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-1-piperazinyl]-4-pyridinecarbonitrile IUPAC Name: 2-[4-[[5-(4-ethylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile Traditional Name: 2-[4-[[5-(4-ethylphenyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]piperazino]isonicotinonitrile Formula: C21H23N7S MolecularWeight: 405.51922

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)CN3CCN(CC3)C4=NC=CC(=C4)C#N

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NC(=S)N(N2)CN3CCN(CC3)C4=NC=CC(=C4)C#N

InChI

InChI=1S/C21H23N7S/c1-2-16-3-5-18(6-4-16)20-24-21(29)28(25-20)15-26-9-11-27(12-10-26)19-13-17(14-22)7-8-23-19/h3-8,13H,2,9-12,15H2,1H3,(H,24,25,29)