ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate

C16H19N3O2Si — CID 169401350

IUPACethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(C#C[Si](C)(C)C)c1
InChIInChI=1S/C16H19N3O2Si/c1-5-21-16(20)15-14(17-19-18-15)13-8-6-7-12(11-13)9-10-22(2,3)4/h6-8,11H,5H2,1-4H3,(H,17,18,19)
InChIKeyVFRAEGGPUDLNAV-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.88
Rot. Bonds3

About ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401350) has the molecular formula C16H19N3O2Si and a molecular weight of 313.43 g/mol. Its IUPAC name is ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401350
Molecular FormulaC16H19N3O2Si
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Nameethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cccc(C#C[Si](C)(C)C)c1
InChIInChI=1S/C16H19N3O2Si/c1-5-21-16(20)15-14(17-19-18-15)13-8-6-7-12(11-13)9-10-22(2,3)4/h6-8,11H,5H2,1-4H3,(H,17,18,19)
InChIKeyVFRAEGGPUDLNAV-UHFFFAOYSA-N
XLogP2.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[3-(3-cyanophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169399882
3-(5-ethoxycarbonyl-2H-triazol-4-yl)benzoic acid
CID 169399258
2-[3-(5-ethoxycarbonyl-2H-triazol-4-yl)phenoxy]acetic acid
CID 169400608
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-[3-(furan-2-carbonyloxy)phenyl]-2H-triazole-4-carboxylate
CID 169400748
ethyl 5-[3-(3-ethoxy-3-oxopropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400957
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2H-triazole-4-carboxylate
CID 169401310
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
ethyl 5-[3-(4-methylpiperazin-1-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401471
ethyl 5-[3-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]-2H-triazole-4-carboxylate
CID 169401641

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate (CID 169401350) is ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cccc(C#C[Si](C)(C)C)c1.
What is the InChIKey of ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is VFRAEGGPUDLNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2Si/c1-5-21-16(20)15-14(17-19-18-15)13-8-6-7-12(11-13)9-10-22(2,3)4/h6-8,11H,5H2,1-4H3,(H,17,18,19).
What are the key properties of ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 313.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2-trimethylsilylethynyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).