3-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid

Systemtic Name: 3-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Openeye Name: 3-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid CAS Name: 3-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]propanoic acid IUPAC Name: 3-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid Traditional Name: 3-[[5-(4-butoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]propionic acid Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCCC(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCCC(=O)O

InChI

InChI=1S/C21H23N3O3S/c1-2-3-14-27-18-11-9-16(10-12-18)20-22-23-21(28-15-13-19(25)26)24(20)17-7-5-4-6-8-17/h4-12H,2-3,13-15H2,1H3,(H,25,26)