ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate

C19H24ClN3O3Si — CID 156678789

IUPACethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(COCC[Si](C)(C)C)nc1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3Si/c1-5-26-19(24)18-17(11-8-15-6-9-16(20)10-7-15)21-23(22-18)14-25-12-13-27(2,3)4/h6-7,9-10H,5,12-14H2,1-4H3
InChIKeyVOACOSIHSFEQHO-UHFFFAOYSA-N
MW405.96 g/mol
LogP3.82
Rot. Bonds7

About ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate

ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate (PubChem CID 156678789) has the molecular formula C19H24ClN3O3Si and a molecular weight of 405.96 g/mol. Its IUPAC name is ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
PubChem CID156678789
Molecular FormulaC19H24ClN3O3Si
Molecular Weight405.96 g/mol
Exact Mass405.13
IUPAC Nameethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nn(COCC[Si](C)(C)C)nc1C#Cc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3Si/c1-5-26-19(24)18-17(11-8-15-6-9-16(20)10-7-15)21-23(22-18)14-25-12-13-27(2,3)4/h6-7,9-10H,5,12-14H2,1-4H3
InChIKeyVOACOSIHSFEQHO-UHFFFAOYSA-N
XLogP3.82
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.96
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-1-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 59677265
ethyl 5-(9-methylcarbazol-2-yl)-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate
CID 156678798
ethyl 3-prop-1-ynyl-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 163216453
ethyl 1-(2-trimethylsilylethoxymethyl)pyrazole-3-carboxylate
CID 69370657
ethyl 5-hydroxy-4-oxo-1-(2-trimethylsilylethoxymethyl)pyridazine-3-carboxylate
CID 140713204
ethyl 3-(2-trimethylsilylethoxymethyl)imidazole-4-carboxylate
CID 123609397
ethyl 3-(5-chloro-2-cyclopropyloxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazole-4-carboxylate
CID 70496280
ethyl 4-(3-chlorophenyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylate
CID 156643880
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
ethyl 6-oxo-1-(2-trimethylsilylethoxymethyl)pyrimidine-4-carboxylate
CID 59006647
ethyl 2-(4-chlorophenyl)-5-methyltriazole-4-carboxylate
CID 50849373
ethyl 4,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrrole-2-carboxylate
CID 59180122

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate (CID 156678789) is ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate is CCOC(=O)c1nn(COCC[Si](C)(C)C)nc1C#Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate?
The InChIKey is VOACOSIHSFEQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3Si/c1-5-26-19(24)18-17(11-8-15-6-9-16(20)10-7-15)21-23(22-18)14-25-12-13-27(2,3)4/h6-7,9-10H,5,12-14H2,1-4H3.
What are the key properties of ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate?
ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate has a molecular weight of 405.96 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(4-chlorophenyl)ethynyl]-2-(2-trimethylsilylethoxymethyl)triazole-4-carboxylate is sourced from PubChem (CID 156678789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).