3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

Systemtic Name: 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Openeye Name: 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate CAS Name: 3-[[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoate IUPAC Name: 3-[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 3-[[(5-cyclohexyl-1H-1,2,4-triazol-3-yl)thio]methyl]benzoate Formula: C16H18N3O2S- MolecularWeight: 316.39802

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=NC(=NN2)SCC3=CC=CC(=C3)C(=O)[O-]

Isomeric SMILES

C1CCC(CC1)C2=NC(=NN2)SCC3=CC=CC(=C3)C(=O)[O-]

InChI

InChI=1S/C16H19N3O2S/c20-15(21)13-8-4-5-11(9-13)10-22-16-17-14(18-19-16)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10H2,(H,20,21)(H,17,18,19)/p-1