5-tert-butyl-1-(3-iodanylphenyl)-1,2,4-triazole-3-carboxylic acid

Systemtic Name: 5-tert-butyl-1-(3-iodanylphenyl)-1,2,4-triazole-3-carboxylic acid Openeye Name: 5-tert-butyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid CAS Name: 5-tert-butyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid IUPAC Name: 5-tert-butyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid Traditional Name: 5-tert-butyl-1-(3-iodophenyl)-1,2,4-triazole-3-carboxylic acid Formula: C13H14IN3O2 MolecularWeight: 371.17363

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=NC(=NN1C2=CC(=CC=C2)I)C(=O)O

Isomeric SMILES

CC(C)(C)C1=NC(=NN1C2=CC(=CC=C2)I)C(=O)O

InChI

InChI=1S/C13H14IN3O2/c1-13(2,3)12-15-10(11(18)19)16-17(12)9-6-4-5-8(14)7-9/h4-7H,1-3H3,(H,18,19)