2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

C56H76BBrF6N10O10Si2 — CID 160984602

About 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (PubChem CID 160984602) has the molecular formula C56H76BBrF6N10O10Si2 and a molecular weight of 1310.16 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

• Compound Name: 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
• PubChem CID: 160984602
• Molecular Formula: C56H76BBrF6N10O10Si2
• Molecular Weight: 1310.16 g/mol
• Exact Mass: 1308.45
• IUPAC Name: 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
• SMILES: COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1nc(C(F)(F)F)nc1-c1ccc(Br)cn1
• InChI: InChI=1S/C25H32F3N5O4Si.C17H26BNO5.C14H18BrF3N4OSi/c1-24(2,23(34)35-3)15-37-20-10-8-18(14-30-20)17-7-9-19(29-13-17)21-31-22(25(26,27)28)32-33(21)16-36-11-12-38(4,5)6;1-15(2,14(20)21-7)11-22-13-9-8-12(10-19-13)18-23-16(3,4)17(5,6)24-18;1-24(2,3)7-6-23-9-22-12(11-5-4-10(15)8-19-11)20-13(21-22)14(16,17)18/h7-10,13-14H,11-12,15-16H2,1-6H3;8-10H,11H2,1-7H3;4-5,8H,6-7,9H2,1-3H3
• InChIKey: SZYORJZYINQPSV-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 220.96 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.16
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

The IUPAC name of 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (CID 160984602) is 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.

What is the SMILES notation for 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

The canonical SMILES for 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1nc(C(F)(F)F)nc1-c1ccc(Br)cn1.

What is the InChIKey of 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

The InChIKey is SZYORJZYINQPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O4Si.C17H26BNO5.C14H18BrF3N4OSi/c1-24(2,23(34)35-3)15-37-20-10-8-18(14-30-20)17-7-9-19(29-13-17)21-31-22(25(26,27)28)32-33(21)16-36-11-12-38(4,5)6;1-15(2,14(20)21-7)11-22-13-9-8-12(10-19-13)18-23-16(3,4)17(5,6)24-18;1-24(2,3)7-6-23-9-22-12(11-5-4-10(15)8-19-11)20-13(21-22)14(16,17)18/h7-10,13-14H,11-12,15-16H2,1-6H3;8-10H,11H2,1-7H3;4-5,8H,6-7,9H2,1-3H3.

What are the key properties of 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?

2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 1310.16 g/mol, XLogP of 11.70, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-bromo-2-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane;methyl 2,2-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 160984602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).