3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-yl]propanoate

Systemtic Name: 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-yl]propanoate Openeye Name: 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-(p-tolyl)-1,2,4-triazol-4-yl]propanoate CAS Name: 3-[3-[(4-tert-butylphenyl)methylthio]-5-(4-methylphenyl)-1,2,4-triazol-4-yl]propanoate IUPAC Name: 3-[3-[(4-tert-butylphenyl)methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-yl]propanoate Traditional Name: 3-[3-[(4-tert-butylbenzyl)thio]-5-(p-tolyl)-1,2,4-triazol-4-yl]propionate Formula: C23H26N3O2S- MolecularWeight: 408.53644

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN=C(N2CCC(=O)[O-])SCC3=CC=C(C=C3)C(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN=C(N2CCC(=O)[O-])SCC3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1S/C23H27N3O2S/c1-16-5-9-18(10-6-16)21-24-25-22(26(21)14-13-20(27)28)29-15-17-7-11-19(12-8-17)23(2,3)4/h5-12H,13-15H2,1-4H3,(H,27,28)/p-1