2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

C17H25BrFN3O2Si — CID 123894809

IUPAC2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)Oc1nc(-c2ccc(Br)cc2F)nn1COCC[Si](C)(C)C
InChIInChI=1S/C17H25BrFN3O2Si/c1-12(2)24-17-20-16(14-7-6-13(18)10-15(14)19)21-22(17)11-23-8-9-25(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3
InChIKeyHJEJSIRZLGEESB-UHFFFAOYSA-N
MW430.39 g/mol
LogP4.95
Rot. Bonds8

About 2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123894809) has the molecular formula C17H25BrFN3O2Si and a molecular weight of 430.39 g/mol. Its IUPAC name is 2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID123894809
Molecular FormulaC17H25BrFN3O2Si
Molecular Weight430.39 g/mol
Exact Mass429.09
IUPAC Name2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)Oc1nc(-c2ccc(Br)cc2F)nn1COCC[Si](C)(C)C
InChIInChI=1S/C17H25BrFN3O2Si/c1-12(2)24-17-20-16(14-7-6-13(18)10-15(14)19)21-22(17)11-23-8-9-25(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3
InChIKeyHJEJSIRZLGEESB-UHFFFAOYSA-N
XLogP4.95
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 54.95
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-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 123894809) is 2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is CC(C)Oc1nc(-c2ccc(Br)cc2F)nn1COCC[Si](C)(C)C.
What is the InChIKey of 2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is HJEJSIRZLGEESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN3O2Si/c1-12(2)24-17-20-16(14-7-6-13(18)10-15(14)19)21-22(17)11-23-8-9-25(3,4)5/h6-7,10,12H,8-9,11H2,1-5H3.
What are the key properties of 2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 430.39 g/mol, XLogP of 4.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromo-2-fluorophenyl)-5-propan-2-yloxy-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123894809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).