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

Systemtic Name: 2-[[4-(2-bromanyl-4-methyl-phenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[4-(2-bromo-4-methyl-phenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[4-(2-bromo-4-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[4-(2-bromo-4-methylphenyl)-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[4-(2-bromo-4-methyl-phenyl)-5-propyl-1,2,4-triazol-3-yl]thio]acetic acid Formula: C14H16BrN3O2S MolecularWeight: 370.26474

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H16BrN3O2S/c1-3-4-12-16-17-14(21-8-13(19)20)18(12)11-6-5-9(2)7-10(11)15/h5-7H,3-4,8H2,1-2H3,(H,19,20)