ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate

C11H9BrClN3O3 — CID 169401252

IUPACethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(Cl)ccc(Br)c1O
InChIInChI=1S/C11H9BrClN3O3/c1-2-19-11(18)9-8(14-16-15-9)7-6(13)4-3-5(12)10(7)17/h3-4,17H,2H2,1H3,(H,14,15,16)
InChIKeySOMNIOOCBPRYKA-UHFFFAOYSA-N
MW346.57 g/mol
LogP2.77
Rot. Bonds3

About ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate

ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate (PubChem CID 169401252) has the molecular formula C11H9BrClN3O3 and a molecular weight of 346.57 g/mol. Its IUPAC name is ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
PubChem CID169401252
Molecular FormulaC11H9BrClN3O3
Molecular Weight346.57 g/mol
Exact Mass344.95
IUPAC Nameethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1c(Cl)ccc(Br)c1O
InChIInChI=1S/C11H9BrClN3O3/c1-2-19-11(18)9-8(14-16-15-9)7-6(13)4-3-5(12)10(7)17/h3-4,17H,2H2,1H3,(H,14,15,16)
InChIKeySOMNIOOCBPRYKA-UHFFFAOYSA-N
XLogP2.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.57
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401910
ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401234
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-(2-bromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169399299
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-(3-bromo-5-chloro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400537
ethyl 5-(2,6-dichloro-4-nitrophenyl)-2H-triazole-4-carboxylate
CID 169401683
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
2-chloro-5-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]benzoic acid
CID 169400270
ethyl 5-(2-bromo-5-chloro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401826

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate (CID 169401252) is ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1c(Cl)ccc(Br)c1O.
What is the InChIKey of ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate?
The InChIKey is SOMNIOOCBPRYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O3/c1-2-19-11(18)9-8(14-16-15-9)7-6(13)4-3-5(12)10(7)17/h3-4,17H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-bromo-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate has a molecular weight of 346.57 g/mol, XLogP of 2.77, 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-6-chloro-2-hydroxyphenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).