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

C14H20BrFN4O3SSi — CID 123805952

IUPAC2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(-c2ncc(Br)cc2F)nc1S(C)(=O)=O
InChIInChI=1S/C14H20BrFN4O3SSi/c1-24(21,22)14-18-13(12-11(16)7-10(15)8-17-12)19-20(14)9-23-5-6-25(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyUSRNCSWPIVIZSF-UHFFFAOYSA-N
MW451.39 g/mol
LogP2.96
Rot. Bonds7

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

2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123805952) has the molecular formula C14H20BrFN4O3SSi and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID123805952
Molecular FormulaC14H20BrFN4O3SSi
Molecular Weight451.39 g/mol
Exact Mass450.02
IUPAC Name2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(-c2ncc(Br)cc2F)nc1S(C)(=O)=O
InChIInChI=1S/C14H20BrFN4O3SSi/c1-24(21,22)14-18-13(12-11(16)7-10(15)8-17-12)19-20(14)9-23-5-6-25(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyUSRNCSWPIVIZSF-UHFFFAOYSA-N
XLogP2.96
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 123805952) is 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(-c2ncc(Br)cc2F)nc1S(C)(=O)=O.
What is the InChIKey of 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is USRNCSWPIVIZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN4O3SSi/c1-24(21,22)14-18-13(12-11(16)7-10(15)8-17-12)19-20(14)9-23-5-6-25(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-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 451.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-bromo-3-fluoro-2-pyridinyl)-5-methylsulfonyl-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123805952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).