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

Systemtic Name: 3-[(4-azanyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Openeye Name: 3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 3-[[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid IUPAC Name: 3-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 3-[[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C16H20N4O2S MolecularWeight: 332.4206

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=NN=C(N2N)SCC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1CCC(CC1)C2=NN=C(N2N)SCC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C16H20N4O2S/c17-20-14(12-6-2-1-3-7-12)18-19-16(20)23-10-11-5-4-8-13(9-11)15(21)22/h4-5,8-9,12H,1-3,6-7,10,17H2,(H,21,22)