lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide

C139H150BrCl2F24LiN15NaO29 — CID 158061194

About lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide

lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide (PubChem CID 158061194) has the molecular formula C139H150BrCl2F24LiN15NaO29 and a molecular weight of 3131.50 g/mol. Its IUPAC name is lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide.

Molecular Properties

• Compound Name: lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide
• PubChem CID: 158061194
• Molecular Formula: C139H150BrCl2F24LiN15NaO29
• Molecular Weight: 3131.50 g/mol
• Exact Mass: 3127.90
• IUPAC Name: lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide
• SMILES: C.C.C=CCBr.C=CCOC(=O)c1cccc(C(F)(F)F)c1OCC=C.C=CCOc1c(C(=O)Cl)cccc1C(F)(F)F.C=CCOc1c(C(=O)N(C(=O)OC(C)(C)C)c2cccc(-c3nncn3CC=C)n2)cccc1C(F)(F)F.C=CCOc1c(C(=O)Nc2cccc(-c3nncn3CC=C)n2)cccc1C(F)(F)F.C=CCOc1c(C(=O)O)cccc1C(F)(F)F.C=CCn1cnnc1-c1cccc(N)n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COCCl.COCOc1ccccc1C(F)(F)F.O=C(O)c1cccc(C(F)(F)F)c1O.O=C=O.Oc1ccccc1C(F)(F)F.[CH2-]CCC.[Li+].[Na+].[OH-]
• InChI: InChI=1S/C26H26F3N5O4.C21H18F3N5O2.C14H13F3O3.C11H8ClF3O2.C11H9F3O3.C10H11N5.C10H18O5.C9H9F3O2.C8H5F3O3.C7H5F3O.C4H9.C3H5Br.C2H5ClO.CO2.2CH4.Li.Na.H2O/c1-6-14-33-16-30-32-22(33)19-12-9-13-20(31-19)34(24(36)38-25(3,4)5)23(35)17-10-8-11-18(26(27,28)29)21(17)37-15-7-2;1-3-11-29-13-25-28-19(29)16-9-6-10-17(26-16)27-20(30)14-7-5-8-15(21(22,23)24)18(14)31-12-4-2;1-3-8-19-12-10(13(18)20-9-4-2)6-5-7-11(12)14(15,16)17;1-2-6-17-9-7(10(12)16)4-3-5-8(9)11(13,14)15;1-2-6-17-9-7(10(15)16)4-3-5-8(9)11(12,13)14;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-13-6-14-8-5-3-2-4-7(8)9(10,11)12;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14;8-7(9,10)5-3-1-2-4-6(5)11;1-3-4-2;1-2-3-4;1-4-2-3;2-1-3;;;;;/h6-13,16H,1-2,14-15H2,3-5H3;3-10,13H,1-2,11-12H2,(H,26,27,30);3-7H,1-2,8-9H2;2-5H,1,6H2;2-5H,1,6H2,(H,15,16);2-5,7H,1,6H2,(H2,11,13);1-6H3;2-5H,6H2,1H3;1-3,12H,(H,13,14);1-4,11H;1,3-4H2,2H3;2H,1,3H2;2H2,1H3;;2*1H4;;;1H2/q;;;;;;;;;;-1;;;;;;2*+1;/p-1
• InChIKey: WPDQOZHOBSMTNK-UHFFFAOYSA-M
• XLogP: 30.01
• TPSA: 590.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 40
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3131.50
LogP ≤ 5	30.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide?

The IUPAC name of lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide (CID 158061194) is lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide.

What is the SMILES notation for lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide?

The canonical SMILES for lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide is C.C.C=CCBr.C=CCOC(=O)c1cccc(C(F)(F)F)c1OCC=C.C=CCOc1c(C(=O)Cl)cccc1C(F)(F)F.C=CCOc1c(C(=O)N(C(=O)OC(C)(C)C)c2cccc(-c3nncn3CC=C)n2)cccc1C(F)(F)F.C=CCOc1c(C(=O)Nc2cccc(-c3nncn3CC=C)n2)cccc1C(F)(F)F.C=CCOc1c(C(=O)O)cccc1C(F)(F)F.C=CCn1cnnc1-c1cccc(N)n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COCCl.COCOc1ccccc1C(F)(F)F.O=C(O)c1cccc(C(F)(F)F)c1O.O=C=O.Oc1ccccc1C(F)(F)F.[CH2-]CCC.[Li+].[Na+].[OH-].

What is the InChIKey of lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide?

The InChIKey is WPDQOZHOBSMTNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26F3N5O4.C21H18F3N5O2.C14H13F3O3.C11H8ClF3O2.C11H9F3O3.C10H11N5.C10H18O5.C9H9F3O2.C8H5F3O3.C7H5F3O.C4H9.C3H5Br.C2H5ClO.CO2.2CH4.Li.Na.H2O/c1-6-14-33-16-30-32-22(33)19-12-9-13-20(31-19)34(24(36)38-25(3,4)5)23(35)17-10-8-11-18(26(27,28)29)21(17)37-15-7-2;1-3-11-29-13-25-28-19(29)16-9-6-10-17(26-16)27-20(30)14-7-5-8-15(21(22,23)24)18(14)31-12-4-2;1-3-8-19-12-10(13(18)20-9-4-2)6-5-7-11(12)14(15,16)17;1-2-6-17-9-7(10(12)16)4-3-5-8(9)11(13,14)15;1-2-6-17-9-7(10(15)16)4-3-5-8(9)11(12,13)14;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-13-6-14-8-5-3-2-4-7(8)9(10,11)12;9-8(10,11)5-3-1-2-4(6(5)12)7(13)14;8-7(9,10)5-3-1-2-4-6(5)11;1-3-4-2;1-2-3-4;1-4-2-3;2-1-3;;;;;/h6-13,16H,1-2,14-15H2,3-5H3;3-10,13H,1-2,11-12H2,(H,26,27,30);3-7H,1-2,8-9H2;2-5H,1,6H2;2-5H,1,6H2,(H,15,16);2-5,7H,1,6H2,(H2,11,13);1-6H3;2-5H,6H2,1H3;1-3,12H,(H,13,14);1-4,11H;1,3-4H2,2H3;2H,1,3H2;2H2,1H3;;2*1H4;;;1H2/q;;;;;;;;;;-1;;;;;;2*+1;/p-1.

What are the key properties of lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide?

lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide has a molecular weight of 3131.50 g/mol, XLogP of 30.01, 40 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;sodium;3-bromoprop-1-ene;butane;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl N-[2-prop-2-enoxy-3-(trifluoromethyl)benzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;carbon dioxide;chloro(methoxy)methane;2-hydroxy-3-(trifluoromethyl)benzoic acid;methane;1-(methoxymethoxy)-2-(trifluoromethyl)benzene;2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(trifluoromethyl)benzamide;2-prop-2-enoxy-3-(trifluoromethyl)benzoic acid;2-prop-2-enoxy-3-(trifluoromethyl)benzoyl chloride;prop-2-enyl 2-prop-2-enoxy-3-(trifluoromethyl)benzoate;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine;2-(trifluoromethyl)phenol;hydroxide is sourced from PubChem (CID 158061194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).