2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 2-[(5-isobutyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 2-[[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 2-[[(5-isobutyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C14H17N3O2S MolecularWeight: 291.36868

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=NC(=NN1)SCC2=CC=CC=C2C(=O)O

Isomeric SMILES

CC(C)CC1=NC(=NN1)SCC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H17N3O2S/c1-9(2)7-12-15-14(17-16-12)20-8-10-5-3-4-6-11(10)13(18)19/h3-6,9H,7-8H2,1-2H3,(H,18,19)(H,15,16,17)