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

C14H20BrFN4OSSi — CID 123912060

IUPAC2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1nc(-c2ncc(Br)cc2F)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C14H20BrFN4OSSi/c1-22-14-18-13(12-11(16)7-10(15)8-17-12)20(19-14)9-21-5-6-23(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyLYYMSFTYLLFSLO-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.28
Rot. Bonds7

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

2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123912060) has the molecular formula C14H20BrFN4OSSi and a molecular weight of 419.40 g/mol. Its IUPAC name is 2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID123912060
Molecular FormulaC14H20BrFN4OSSi
Molecular Weight419.40 g/mol
Exact Mass418.03
IUPAC Name2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1nc(-c2ncc(Br)cc2F)n(COCC[Si](C)(C)C)n1
InChIInChI=1S/C14H20BrFN4OSSi/c1-22-14-18-13(12-11(16)7-10(15)8-17-12)20(19-14)9-21-5-6-23(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyLYYMSFTYLLFSLO-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'}

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

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Launch Full Analysis

Related Compounds

5-bromo-3-fluoro-2-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)pyridine
CID 118030659
2-[[5-(5-Bromopyridin-2-yl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123462425
2-[[3-(5-Bromo-2-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123535351
2-[[3-(5-Bromo-3-fluoro-2-pyridinyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123768956
2-[[3-(5-Bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123805952
2-[[3-(5-Bromo-3-fluoro-2-pyridinyl)-5-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123903671
2-[[3-(5-Bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethyl-lambda4-sulfane
CID 126621218
5-Bromo-3-fluoro-2-[5-methylsulfanyl-2-(propoxymethyl)-1,2,4-triazol-3-yl]pyridine
CID 135265846
3-Bromo-2-[1-(1-ethoxyethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridine
CID 139879376
2-[[3-(5-Bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-4-yl]methoxy]ethyl-trimethylsilane
CID 168072908
2-[[5-(5-Bromo-6-methyl-3-pyridinyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 168817238
2-[[3-(5-Bromo-6-methyl-3-pyridinyl)-5-(trifluoromethyl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
CID 168817275

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 123912060) is 2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is CSc1nc(-c2ncc(Br)cc2F)n(COCC[Si](C)(C)C)n1.
What is the InChIKey of 2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is LYYMSFTYLLFSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN4OSSi/c1-22-14-18-13(12-11(16)7-10(15)8-17-12)20(19-14)9-21-5-6-23(2,3)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-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-[[5-(5-bromo-3-fluoro-2-pyridinyl)-3-methylsulfanyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123912060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).