methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate

C16H22BrN3O4Si — CID 156635103

IUPACmethyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(COCC[Si](C)(C)C)c1Oc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O4Si/c1-22-16(21)14-15(24-13-7-5-12(17)6-8-13)20(19-18-14)11-23-9-10-25(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyLFBUJMHPPRMYDF-UHFFFAOYSA-N
MW428.36 g/mol
LogP3.93
Rot. Bonds8

About methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate

methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate (PubChem CID 156635103) has the molecular formula C16H22BrN3O4Si and a molecular weight of 428.36 g/mol. Its IUPAC name is methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
PubChem CID156635103
Molecular FormulaC16H22BrN3O4Si
Molecular Weight428.36 g/mol
Exact Mass427.06
IUPAC Namemethyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(COCC[Si](C)(C)C)c1Oc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O4Si/c1-22-16(21)14-15(24-13-7-5-12(17)6-8-13)20(19-18-14)11-23-9-10-25(2,3)4/h5-8H,9-11H2,1-4H3
InChIKeyLFBUJMHPPRMYDF-UHFFFAOYSA-N
XLogP3.93
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 53.93
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate (CID 156635103) is methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate is COC(=O)c1nnn(COCC[Si](C)(C)C)c1Oc1ccc(Br)cc1.
What is the InChIKey of methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate?
The InChIKey is LFBUJMHPPRMYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O4Si/c1-22-16(21)14-15(24-13-7-5-12(17)6-8-13)20(19-18-14)11-23-9-10-25(2,3)4/h5-8H,9-11H2,1-4H3.
What are the key properties of methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate?
methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate has a molecular weight of 428.36 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenoxy)-1-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 156635103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).