2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

C16H19BrFN3OSSi — CID 123828522

IUPAC2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1-c1csc2c(F)cccc12
InChIInChI=1S/C16H19BrFN3OSSi/c1-24(2,3)8-7-22-10-21-15(19-16(17)20-21)12-9-23-14-11(12)5-4-6-13(14)18/h4-6,9H,7-8,10H2,1-3H3
InChIKeyNWDJAZPIHURKNA-UHFFFAOYSA-N
MW428.40 g/mol
LogP5.37
Rot. Bonds6

About 2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123828522) has the molecular formula C16H19BrFN3OSSi and a molecular weight of 428.40 g/mol. Its IUPAC name is 2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID123828522
Molecular FormulaC16H19BrFN3OSSi
Molecular Weight428.40 g/mol
Exact Mass427.02
IUPAC Name2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(Br)nc1-c1csc2c(F)cccc12
InChIInChI=1S/C16H19BrFN3OSSi/c1-24(2,3)8-7-22-10-21-15(19-16(17)20-21)12-9-23-14-11(12)5-4-6-13(14)18/h4-6,9H,7-8,10H2,1-3H3
InChIKeyNWDJAZPIHURKNA-UHFFFAOYSA-N
XLogP5.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.40
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 123828522) is 2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(Br)nc1-c1csc2c(F)cccc12.
What is the InChIKey of 2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is NWDJAZPIHURKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3OSSi/c1-24(2,3)8-7-22-10-21-15(19-16(17)20-21)12-9-23-14-11(12)5-4-6-13(14)18/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 428.40 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-(7-fluoro-1-benzothiophen-3-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123828522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).