2-[[4-(3-chloranyl-4-cyano-phenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[4-(3-chloranyl-4-cyano-phenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[4-(3-chloro-4-cyano-phenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[4-(3-chloro-4-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[4-(3-chloro-4-cyanophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[4-(3-chloro-4-cyano-phenyl)-5-ethyl-1,2,4-triazol-3-yl]thio]acetic acid Formula: C13H11ClN4O2S MolecularWeight: 322.77004

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=NN=C(N1C2=CC(=C(C=C2)C#N)Cl)SCC(=O)O

Isomeric SMILES

CCC1=NN=C(N1C2=CC(=C(C=C2)C#N)Cl)SCC(=O)O

InChI

InChI=1S/C13H11ClN4O2S/c1-2-11-16-17-13(21-7-12(19)20)18(11)9-4-3-8(6-15)10(14)5-9/h3-5H,2,7H2,1H3,(H,19,20)