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

Systemtic Name: 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid IUPAC Name: 3-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C13H13N3O2S MolecularWeight: 275.32622

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NC(=NN2)SCC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1CC1C2=NC(=NN2)SCC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C13H13N3O2S/c17-12(18)10-3-1-2-8(6-10)7-19-13-14-11(15-16-13)9-4-5-9/h1-3,6,9H,4-5,7H2,(H,17,18)(H,14,15,16)