[1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane

C17H24BrN3Si2 — CID 176912279

IUPAC[1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane
SMILESC[Si](C)(C)C#Cc1c([Si](C)(C)C)nnn1Cc1ccccc1Br
InChIInChI=1S/C17H24BrN3Si2/c1-22(2,3)12-11-16-17(23(4,5)6)19-20-21(16)13-14-9-7-8-10-15(14)18/h7-10H,13H2,1-6H3
InChIKeyNLEWHDSOPPEYCK-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.86
Rot. Bonds3

About [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane

[1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane (PubChem CID 176912279) has the molecular formula C17H24BrN3Si2 and a molecular weight of 406.48 g/mol. Its IUPAC name is [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane.

Molecular Properties

Compound Name[1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane
PubChem CID176912279
Molecular FormulaC17H24BrN3Si2
Molecular Weight406.48 g/mol
Exact Mass405.07
IUPAC Name[1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane
SMILESC[Si](C)(C)C#Cc1c([Si](C)(C)C)nnn1Cc1ccccc1Br
InChIInChI=1S/C17H24BrN3Si2/c1-22(2,3)12-11-16-17(23(4,5)6)19-20-21(16)13-14-9-7-8-10-15(14)18/h7-10H,13H2,1-6H3
InChIKeyNLEWHDSOPPEYCK-UHFFFAOYSA-N
XLogP3.86
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane?
The IUPAC name of [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane (CID 176912279) is [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane.
What is the SMILES notation for [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane?
The canonical SMILES for [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane is C[Si](C)(C)C#Cc1c([Si](C)(C)C)nnn1Cc1ccccc1Br.
What is the InChIKey of [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane?
The InChIKey is NLEWHDSOPPEYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3Si2/c1-22(2,3)12-11-16-17(23(4,5)6)19-20-21(16)13-14-9-7-8-10-15(14)18/h7-10H,13H2,1-6H3.
What are the key properties of [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane?
[1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane has a molecular weight of 406.48 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-bromophenyl)methyl]-5-(2-trimethylsilylethynyl)triazol-4-yl]-trimethylsilane is sourced from PubChem (CID 176912279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).