lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide

C57H59BrCl4F12KLiN12O16 — CID 160921685

About lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide

lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide (PubChem CID 160921685) has the molecular formula C57H59BrCl4F12KLiN12O16 and a molecular weight of 1663.90 g/mol. Its IUPAC name is lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide.

Molecular Properties

• Compound Name: lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide
• PubChem CID: 160921685
• Molecular Formula: C57H59BrCl4F12KLiN12O16
• Molecular Weight: 1663.90 g/mol
• Exact Mass: 1660.17
• IUPAC Name: lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide
• SMILES: C.CC(C)(C)[O-].COC(=O)CBr.COC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O.O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=O)C(F)(F)F.O=C(O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O.O=c1[nH]nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.[K+].[Li+].[OH-]
• InChI: InChI=1S/C14H13ClF3N3O4.C13H11ClF3N3O4.C11H9ClF3N3O2.C11H7ClF3N3O2.C4H9O.C3H5BrO2.CH4.K.Li.H2O/c1-25-11(23)7-21-13(24)20(6-10(22)14(16,17)18)12(19-21)8-2-4-9(15)5-3-8;14-8-3-1-7(2-4-8)11-18-20(6-10(22)23)12(24)19(11)5-9(21)13(15,16)17;2*12-7-3-1-6(2-4-7)9-16-17-10(20)18(9)5-8(19)11(13,14)15;1-4(2,3)5;1-6-3(5)2-4;;;;/h2-5,10,22H,6-7H2,1H3;1-4,9,21H,5-6H2,(H,22,23);1-4,8,19H,5H2,(H,17,20);1-4H,5H2,(H,17,20);1-3H3;2H2,1H3;1H4;;;1H2/q;;;;-1;;;2*+1;/p-1/t10-;9-;8-;;;;;;;/m000......./s1
• InChIKey: SSCQQOGATPGJKX-AITRLDTQSA-M
• XLogP: 1.84
• TPSA: 401.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1663.90
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide?

The IUPAC name of lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide (CID 160921685) is lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide.

What is the SMILES notation for lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide?

The canonical SMILES for lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide is C.CC(C)(C)[O-].COC(=O)CBr.COC(=O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O.O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=O)C(F)(F)F.O=C(O)Cn1nc(-c2ccc(Cl)cc2)n(C[C@H](O)C(F)(F)F)c1=O.O=c1[nH]nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F.[K+].[Li+].[OH-].

What is the InChIKey of lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide?

The InChIKey is SSCQQOGATPGJKX-AITRLDTQSA-M. The full InChI is InChI=1S/C14H13ClF3N3O4.C13H11ClF3N3O4.C11H9ClF3N3O2.C11H7ClF3N3O2.C4H9O.C3H5BrO2.CH4.K.Li.H2O/c1-25-11(23)7-21-13(24)20(6-10(22)14(16,17)18)12(19-21)8-2-4-9(15)5-3-8;14-8-3-1-7(2-4-8)11-18-20(6-10(22)23)12(24)19(11)5-9(21)13(15,16)17;2*12-7-3-1-6(2-4-7)9-16-17-10(20)18(9)5-8(19)11(13,14)15;1-4(2,3)5;1-6-3(5)2-4;;;;/h2-5,10,22H,6-7H2,1H3;1-4,9,21H,5-6H2,(H,22,23);1-4,8,19H,5H2,(H,17,20);1-4H,5H2,(H,17,20);1-3H3;2H2,1H3;1H4;;;1H2/q;;;;-1;;;2*+1;/p-1/t10-;9-;8-;;;;;;;/m000......./s1.

What are the key properties of lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide?

lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide has a molecular weight of 1663.90 g/mol, XLogP of 1.84, 17 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;potassium;2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetic acid;3-(4-chlorophenyl)-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1H-1,2,4-triazol-5-one;3-(4-chlorophenyl)-4-(3,3,3-trifluoro-2-oxopropyl)-1H-1,2,4-triazol-5-one;methane;methyl 2-bromoacetate;methyl 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetate;2-methylpropan-2-olate;hydroxide is sourced from PubChem (CID 160921685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).