methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol

C57H78F6N8O12SSi2 — CID 157495116

About methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol

methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol (PubChem CID 157495116) has the molecular formula C57H78F6N8O12SSi2 and a molecular weight of 1269.52 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol.

Molecular Properties

• Compound Name: methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol
• PubChem CID: 157495116
• Molecular Formula: C57H78F6N8O12SSi2
• Molecular Weight: 1269.52 g/mol
• Exact Mass: 1268.49
• IUPAC Name: methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol
• SMILES: COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(S(C)(=O)=O)n(COCC[Si](C)(C)C)n3)cc2)cn1.OCCC(F)(F)F
• InChI: InChI=1S/C28H37F3N4O5Si.C26H36N4O6SSi.C3H5F3O/c1-27(2,25(36)37-3)18-40-23-12-11-22(17-32-23)20-7-9-21(10-8-20)24-33-26(39-14-13-28(29,30)31)35(34-24)19-38-15-16-41(4,5)6;1-26(2,24(31)34-3)17-36-22-13-12-21(16-27-22)19-8-10-20(11-9-19)23-28-25(37(4,32)33)30(29-23)18-35-14-15-38(5,6)7;4-3(5,6)1-2-7/h7-12,17H,13-16,18-19H2,1-6H3;8-13,16H,14-15,17-18H2,1-7H3;7H,1-2H2
• InChIKey: BXSUVHIWTKOWIF-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 240.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.52
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	1
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 methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol?

The IUPAC name of methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol (CID 157495116) is methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol.

What is the SMILES notation for methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol?

The canonical SMILES for methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol is COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(S(C)(=O)=O)n(COCC[Si](C)(C)C)n3)cc2)cn1.OCCC(F)(F)F.

What is the InChIKey of methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol?

The InChIKey is BXSUVHIWTKOWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O5Si.C26H36N4O6SSi.C3H5F3O/c1-27(2,25(36)37-3)18-40-23-12-11-22(17-32-23)20-7-9-21(10-8-20)24-33-26(39-14-13-28(29,30)31)35(34-24)19-38-15-16-41(4,5)6;1-26(2,24(31)34-3)17-36-22-13-12-21(16-27-22)19-8-10-20(11-9-19)23-28-25(37(4,32)33)30(29-23)18-35-14-15-38(5,6)7;4-3(5,6)1-2-7/h7-12,17H,13-16,18-19H2,1-6H3;8-13,16H,14-15,17-18H2,1-7H3;7H,1-2H2.

What are the key properties of methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol?

methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol has a molecular weight of 1269.52 g/mol, XLogP of 11.46, 27 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2,2-dimethyl-3-[[5-[4-[5-methylsulfonyl-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;methyl 2,2-dimethyl-3-[[5-[4-[5-(3,3,3-trifluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate;3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 157495116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).