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

Systemtic Name: 2-[[4-(4-bromanyl-2-chloranyl-phenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[4-(4-bromo-2-chloro-phenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[4-(4-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[4-(4-bromo-2-chlorophenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[4-(4-bromo-2-chloro-phenyl)-5-propyl-1,2,4-triazol-3-yl]thio]acetic acid Formula: C13H13BrClN3O2S MolecularWeight: 390.68322

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN=C(N1C2=C(C=C(C=C2)Br)Cl)SCC(=O)O

Isomeric SMILES

CCCC1=NN=C(N1C2=C(C=C(C=C2)Br)Cl)SCC(=O)O

InChI

InChI=1S/C13H13BrClN3O2S/c1-2-3-11-16-17-13(21-7-12(19)20)18(11)10-5-4-8(14)6-9(10)15/h4-6H,2-3,7H2,1H3,(H,19,20)