ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate

Systemtic Name: ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate Openeye Name: ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate CAS Name: 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]butanoic acid ethyl ester IUPAC Name: ethyl 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanoate Traditional Name: 4-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]thio]butyric acid ethyl ester Formula: C22H25N3O2S MolecularWeight: 395.5178

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCSC1=NN=C(N1C2=CC(=C(C=C2)C)C)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)CCCSC1=NN=C(N1C2=CC(=C(C=C2)C)C)C3=CC=CC=C3

InChI

InChI=1S/C22H25N3O2S/c1-4-27-20(26)11-8-14-28-22-24-23-21(18-9-6-5-7-10-18)25(22)19-13-12-16(2)17(3)15-19/h5-7,9-10,12-13,15H,4,8,11,14H2,1-3H3