2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

C25H32F4N4O2Si — CID 123271193

IUPAC2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cc(OCC(C)C)ncc1-c1ccc(-c2nc(C(F)(F)F)n(COCC[Si](C)(C)C)n2)c(F)c1
InChIInChI=1S/C25H32F4N4O2Si/c1-16(2)14-35-22-11-17(3)20(13-30-22)18-7-8-19(21(26)12-18)23-31-24(25(27,28)29)33(32-23)15-34-9-10-36(4,5)6/h7-8,11-13,16H,9-10,14-15H2,1-6H3
InChIKeyXQLDBQURPPIFKW-UHFFFAOYSA-N
MW524.64 g/mol
LogP6.82
Rot. Bonds10

About 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123271193) has the molecular formula C25H32F4N4O2Si and a molecular weight of 524.64 g/mol. Its IUPAC name is 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID123271193
Molecular FormulaC25H32F4N4O2Si
Molecular Weight524.64 g/mol
Exact Mass524.22
IUPAC Name2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCc1cc(OCC(C)C)ncc1-c1ccc(-c2nc(C(F)(F)F)n(COCC[Si](C)(C)C)n2)c(F)c1
InChIInChI=1S/C25H32F4N4O2Si/c1-16(2)14-35-22-11-17(3)20(13-30-22)18-7-8-19(21(26)12-18)23-31-24(25(27,28)29)33(32-23)15-34-9-10-36(4,5)6/h7-8,11-13,16H,9-10,14-15H2,1-6H3
InChIKeyXQLDBQURPPIFKW-UHFFFAOYSA-N
XLogP6.82
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 123271193) is 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is Cc1cc(OCC(C)C)ncc1-c1ccc(-c2nc(C(F)(F)F)n(COCC[Si](C)(C)C)n2)c(F)c1.
What is the InChIKey of 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is XQLDBQURPPIFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F4N4O2Si/c1-16(2)14-35-22-11-17(3)20(13-30-22)18-7-8-19(21(26)12-18)23-31-24(25(27,28)29)33(32-23)15-34-9-10-36(4,5)6/h7-8,11-13,16H,9-10,14-15H2,1-6H3.
What are the key properties of 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 524.64 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-fluoro-4-[4-methyl-6-(2-methylpropoxy)-3-pyridinyl]phenyl]-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123271193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).