ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate

C12H9BrF3N3O3 — CID 169401910

IUPACethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C12H9BrF3N3O3/c1-2-22-11(21)9-8(17-19-18-9)7-5(12(14,15)16)3-4-6(13)10(7)20/h3-4,20H,2H2,1H3,(H,17,18,19)
InChIKeyJEALLMPUHGQJHC-UHFFFAOYSA-N
MW380.12 g/mol
LogP3.14
Rot. Bonds3

About ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169401910) has the molecular formula C12H9BrF3N3O3 and a molecular weight of 380.12 g/mol. Its IUPAC name is ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169401910
Molecular FormulaC12H9BrF3N3O3
Molecular Weight380.12 g/mol
Exact Mass378.98
IUPAC Nameethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C12H9BrF3N3O3/c1-2-22-11(21)9-8(17-19-18-9)7-5(12(14,15)16)3-4-6(13)10(7)20/h3-4,20H,2H2,1H3,(H,17,18,19)
InChIKeyJEALLMPUHGQJHC-UHFFFAOYSA-N
XLogP3.14
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.12
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401234
ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169401252
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(2-bromo-6-methoxycarbonylphenyl)-2H-triazole-4-carboxylate
CID 169401872
ethyl 5-(4-bromo-2-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169401842
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169400620
ethyl 5-[4-bromo-2-(bromomethyl)-3-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401838
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-(2-bromo-5-nitrophenyl)-2H-triazole-4-carboxylate
CID 169399207
ethyl 5-(2-bromo-4,5-diethoxyphenyl)-2H-triazole-4-carboxylate
CID 169400645
ethyl 6-bromo-2-fluoro-3-(trifluoromethyl)benzoate
CID 137345888

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (CID 169401910) is ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1c(C(F)(F)F)ccc(Br)c1O.
What is the InChIKey of ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is JEALLMPUHGQJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3O3/c1-2-22-11(21)9-8(17-19-18-9)7-5(12(14,15)16)3-4-6(13)10(7)20/h3-4,20H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 380.12 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).