3-[[3-(4-tert-butylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile

Systemtic Name: 3-[[3-(4-tert-butylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile Openeye Name: 3-[[3-(4-tert-butylphenyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl-(3-pyridylmethyl)amino]propanenitrile CAS Name: 3-[[3-(4-tert-butylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(3-pyridinylmethyl)amino]propanenitrile IUPAC Name: 3-[[3-(4-tert-butylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile Traditional Name: 3-[[3-(4-tert-butylphenyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl-(3-pyridylmethyl)amino]propionitrile Formula: C28H30N6S MolecularWeight: 482.643

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)CN(CCC#N)CC4=CN=CC=C4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2C3=CC=CC=C3)CN(CCC#N)CC4=CN=CC=C4

InChI

InChI=1S/C28H30N6S/c1-28(2,3)24-14-12-23(13-15-24)26-31-33(27(35)34(26)25-10-5-4-6-11-25)21-32(18-8-16-29)20-22-9-7-17-30-19-22/h4-7,9-15,17,19H,8,18,20-21H2,1-3H3