3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile

Systemtic Name: 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile Openeye Name: 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile CAS Name: 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]thio]propanenitrile IUPAC Name: 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanenitrile Traditional Name: 3-[[5-(4-tert-butylphenyl)-4-(2-chlorophenyl)-1,2,4-triazol-3-yl]thio]propionitrile Formula: C21H21ClN4S MolecularWeight: 396.93624

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3Cl)SCCC#N

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3Cl)SCCC#N

InChI

InChI=1S/C21H21ClN4S/c1-21(2,3)16-11-9-15(10-12-16)19-24-25-20(27-14-6-13-23)26(19)18-8-5-4-7-17(18)22/h4-5,7-12H,6,14H2,1-3H3