ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate

C12H21N5O3Si — CID 166028164

IUPACethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ncn(COCC[Si](C)(C)C)n1
InChIInChI=1S/C12H21N5O3Si/c1-5-20-12(18)10(15-13)11-14-8-17(16-11)9-19-6-7-21(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyZAZVGNWCYVLLEV-UHFFFAOYSA-N
MW311.42 g/mol
LogP1.17
Rot. Bonds8

About ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate

ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate (PubChem CID 166028164) has the molecular formula C12H21N5O3Si and a molecular weight of 311.42 g/mol. Its IUPAC name is ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate
PubChem CID166028164
Molecular FormulaC12H21N5O3Si
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Nameethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)C(=[N+]=[N-])c1ncn(COCC[Si](C)(C)C)n1
InChIInChI=1S/C12H21N5O3Si/c1-5-20-12(18)10(15-13)11-14-8-17(16-11)9-19-6-7-21(2,3)4/h8H,5-7,9H2,1-4H3
InChIKeyZAZVGNWCYVLLEV-UHFFFAOYSA-N
XLogP1.17
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[(3-methyl-1,2,4-triazol-1-yl)methoxy]ethyl]silane
CID 162471260
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
1-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbaldehyde
CID 140830721
ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
ethyl 5-hydroxy-4-oxo-1-(2-trimethylsilylethoxymethyl)pyridazine-3-carboxylate
CID 140713204
ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 163216453
2-trimethylsilylethyl 2-diazo-2-phenylacetate
CID 132605238
ethyl 6-oxo-1-(2-trimethylsilylethoxymethyl)pyrimidine-4-carboxylate
CID 59006647
ethyl 4,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxylate
CID 59180122
2-[2-ethoxycarbonyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-oxoacetic acid
CID 177253844
2-[(4-chloro-3-methylpyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 156901511

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate (CID 166028164) is ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate is CCOC(=O)C(=[N+]=[N-])c1ncn(COCC[Si](C)(C)C)n1.
What is the InChIKey of ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate?
The InChIKey is ZAZVGNWCYVLLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3Si/c1-5-20-12(18)10(15-13)11-14-8-17(16-11)9-19-6-7-21(2,3)4/h8H,5-7,9H2,1-4H3.
What are the key properties of ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate?
ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate has a molecular weight of 311.42 g/mol, XLogP of 1.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-2-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 166028164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).