ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate

C23H26BN3O4 — CID 169401731

IUPACethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C23H26BN3O4/c1-6-29-21(28)20-19(25-27-26-20)17-9-7-15(8-10-17)16-11-13-18(14-12-16)24-30-22(2,3)23(4,5)31-24/h7-14H,6H2,1-5H3,(H,25,26,27)
InChIKeyGWRDRGHWPJTVQJ-UHFFFAOYSA-N
MW419.29 g/mol
LogP3.61
Rot. Bonds5

About ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate

ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401731) has the molecular formula C23H26BN3O4 and a molecular weight of 419.29 g/mol. Its IUPAC name is ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate
PubChem CID169401731
Molecular FormulaC23H26BN3O4
Molecular Weight419.29 g/mol
Exact Mass419.20
IUPAC Nameethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C23H26BN3O4/c1-6-29-21(28)20-19(25-27-26-20)17-9-7-15(8-10-17)16-11-13-18(14-12-16)24-30-22(2,3)23(4,5)31-24/h7-14H,6H2,1-5H3,(H,25,26,27)
InChIKeyGWRDRGHWPJTVQJ-UHFFFAOYSA-N
XLogP3.61
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2H-triazole-4-carboxylate
CID 169401628
ethyl 5-(4-thiophen-3-ylphenyl)-2H-triazole-4-carboxylate
CID 169401570
ethyl 5-(4-methylsulfonylphenyl)-2H-triazole-4-carboxylate
CID 169398981
ethyl 5-(4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400606
ethyl 5-(4-pyridin-2-ylphenyl)-2H-triazole-4-carboxylate
CID 169399077
ethyl 5-[4-(diethylaminomethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399671
3-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]propanoic acid
CID 169400571
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazolo[1,5-a]pyridine-3-carboxylate
CID 170634291
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-[4-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169399278
ethyl 5-[4-(3-chloropropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169401523
ethyl 3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-2-carboxylate
CID 123951547

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate (CID 169401731) is ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate?
The InChIKey is GWRDRGHWPJTVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN3O4/c1-6-29-21(28)20-19(25-27-26-20)17-9-7-15(8-10-17)16-11-13-18(14-12-16)24-30-22(2,3)23(4,5)31-24/h7-14H,6H2,1-5H3,(H,25,26,27).
What are the key properties of ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate has a molecular weight of 419.29 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).