ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate

C11H10BrN3O3 — CID 169399299

IUPACethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(O)cc1Br
InChIInChI=1S/C11H10BrN3O3/c1-2-18-11(17)10-9(13-15-14-10)7-4-3-6(16)5-8(7)12/h3-5,16H,2H2,1H3,(H,13,14,15)
InChIKeyGQTWIDYHNLZBJA-UHFFFAOYSA-N
MW312.12 g/mol
LogP2.12
Rot. Bonds3

About ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169399299) has the molecular formula C11H10BrN3O3 and a molecular weight of 312.12 g/mol. Its IUPAC name is ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169399299
Molecular FormulaC11H10BrN3O3
Molecular Weight312.12 g/mol
Exact Mass310.99
IUPAC Nameethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(O)cc1Br
InChIInChI=1S/C11H10BrN3O3/c1-2-18-11(17)10-9(13-15-14-10)7-4-3-6(16)5-8(7)12/h3-5,16H,2H2,1H3,(H,13,14,15)
InChIKeyGQTWIDYHNLZBJA-UHFFFAOYSA-N
XLogP2.12
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401838
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[5-bromo-2-(2-methylpropoxy)phenyl]-2H-triazole-4-carboxylate
CID 169400360
ethyl 5-(4-acetyloxy-2-bromo-5-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169401619
ethyl 5-(4-bromo-2-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169400225
ethyl 5-(4-cyclobutyloxy-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401386
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate (CID 169399299) is ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(O)cc1Br.
What is the InChIKey of ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is GQTWIDYHNLZBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O3/c1-2-18-11(17)10-9(13-15-14-10)7-4-3-6(16)5-8(7)12/h3-5,16H,2H2,1H3,(H,13,14,15).
What are the key properties of ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 312.12 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).