2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

C14H20BrFN4OSSi — CID 123903671

IUPAC2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1nc(-c2ncc(Br)cc2F)nn1COCC[Si](C)(C)C
InChIInChI=1S/C14H20BrFN4OSSi/c1-22-14-18-13(12-11(16)7-10(15)8-17-12)19-20(14)9-21-5-6-23(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyYAZMRNBOBZJIIY-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.28
Rot. Bonds7

About 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123903671) has the molecular formula C14H20BrFN4OSSi and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID123903671
Molecular FormulaC14H20BrFN4OSSi
Molecular Weight419.40 g/mol
Exact Mass418.03
IUPAC Name2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1nc(-c2ncc(Br)cc2F)nn1COCC[Si](C)(C)C
InChIInChI=1S/C14H20BrFN4OSSi/c1-22-14-18-13(12-11(16)7-10(15)8-17-12)19-20(14)9-21-5-6-23(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyYAZMRNBOBZJIIY-UHFFFAOYSA-N
XLogP4.28
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.28
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-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 123903671) is 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is CSc1nc(-c2ncc(Br)cc2F)nn1COCC[Si](C)(C)C.
What is the InChIKey of 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is YAZMRNBOBZJIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN4OSSi/c1-22-14-18-13(12-11(16)7-10(15)8-17-12)19-20(14)9-21-5-6-23(2,3)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 419.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123903671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).