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

Systemtic Name: 2-[[4-(3-chloranyl-4-cyano-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[4-(3-chloro-4-cyano-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[4-(3-chloro-4-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[4-(3-chloro-4-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[4-(3-chloro-4-cyano-phenyl)-5-methyl-1,2,4-triazol-3-yl]thio]acetic acid Formula: C12H9ClN4O2S MolecularWeight: 308.74346

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN=C(N1C2=CC(=C(C=C2)C#N)Cl)SCC(=O)O

Isomeric SMILES

CC1=NN=C(N1C2=CC(=C(C=C2)C#N)Cl)SCC(=O)O

InChI

InChI=1S/C12H9ClN4O2S/c1-7-15-16-12(20-6-11(18)19)17(7)9-3-2-8(5-14)10(13)4-9/h2-4H,6H2,1H3,(H,18,19)