2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

C13H22BrN3O2Si — CID 153483586

IUPAC2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(C2=CCOCC2)nc1Br
InChIInChI=1S/C13H22BrN3O2Si/c1-20(2,3)9-8-19-10-17-13(14)15-12(16-17)11-4-6-18-7-5-11/h4H,5-10H2,1-3H3
InChIKeyXSHSZHDGGJOGNJ-UHFFFAOYSA-N
MW360.33 g/mol
LogP3.16
Rot. Bonds6

About 2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 153483586) has the molecular formula C13H22BrN3O2Si and a molecular weight of 360.33 g/mol. Its IUPAC name is 2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID153483586
Molecular FormulaC13H22BrN3O2Si
Molecular Weight360.33 g/mol
Exact Mass359.07
IUPAC Name2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1nc(C2=CCOCC2)nc1Br
InChIInChI=1S/C13H22BrN3O2Si/c1-20(2,3)9-8-19-10-17-13(14)15-12(16-17)11-4-6-18-7-5-11/h4H,5-10H2,1-3H3
InChIKeyXSHSZHDGGJOGNJ-UHFFFAOYSA-N
XLogP3.16
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.16
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-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane (CID 153483586) is 2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1nc(C2=CCOCC2)nc1Br.
What is the InChIKey of 2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is XSHSZHDGGJOGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2Si/c1-20(2,3)9-8-19-10-17-13(14)15-12(16-17)11-4-6-18-7-5-11/h4H,5-10H2,1-3H3.
What are the key properties of 2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 360.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-3-(3,6-dihydro-2H-pyran-4-yl)-1,2,4-triazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 153483586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).