2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

C60H82BBrF6N8O12Si2 — CID 158769140

About 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 158769140) has the molecular formula C60H82BBrF6N8O12Si2 and a molecular weight of 1368.24 g/mol. Its IUPAC name is 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

• Compound Name: 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
• PubChem CID: 158769140
• Molecular Formula: C60H82BBrF6N8O12Si2
• Molecular Weight: 1368.24 g/mol
• Exact Mass: 1366.48
• IUPAC Name: 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
• SMILES: COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1nc(-c2ccc(Br)cc2)nc1OCC(F)(F)F
• InChI: InChI=1S/C27H35F3N4O5Si.C17H26BNO5.C16H21BrF3N3O2Si/c1-26(2,24(35)36-3)16-38-22-12-11-21(15-31-22)19-7-9-20(10-8-19)23-32-25(39-17-27(28,29)30)34(33-23)18-37-13-14-40(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;1-26(2,3)9-8-24-11-23-15(25-10-16(18,19)20)21-14(22-23)12-4-6-13(17)7-5-12/h7-12,15H,13-14,16-18H2,1-6H3;8-10H,11H2,1-7H3;4-7H,8-11H2,1-3H3
• InChIKey: IPQJPBNVPUKXQC-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 213.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.24
LogP ≤ 5	12.76
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-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

The IUPAC name of 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 158769140) is 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

What is the SMILES notation for 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

The canonical SMILES for 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.COC(=O)C(C)(C)COc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCn1nc(-c2ccc(Br)cc2)nc1OCC(F)(F)F.

What is the InChIKey of 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

The InChIKey is IPQJPBNVPUKXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O5Si.C17H26BNO5.C16H21BrF3N3O2Si/c1-26(2,24(35)36-3)16-38-22-12-11-21(15-31-22)19-7-9-20(10-8-19)23-32-25(39-17-27(28,29)30)34(33-23)18-37-13-14-40(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;1-26(2,3)9-8-24-11-23-15(25-10-16(18,19)20)21-14(22-23)12-4-6-13(17)7-5-12/h7-12,15H,13-14,16-18H2,1-6H3;8-10H,11H2,1-7H3;4-7H,8-11H2,1-3H3.

What are the key properties of 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?

2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 1368.24 g/mol, XLogP of 12.76, 26 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-bromophenyl)-5-(2,2,2-trifluoroethoxy)-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-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 158769140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).