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

C11H8BrClFN3O2 — CID 169401394

IUPACethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(F)c(Cl)c(Br)c1
InChIInChI=1S/C11H8BrClFN3O2/c1-2-19-11(18)10-9(15-17-16-10)5-3-6(12)8(13)7(14)4-5/h3-4H,2H2,1H3,(H,15,16,17)
InChIKeyYHTREQDYHXNHJI-UHFFFAOYSA-N
MW348.56 g/mol
LogP3.20
Rot. Bonds3

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

ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate (PubChem CID 169401394) has the molecular formula C11H8BrClFN3O2 and a molecular weight of 348.56 g/mol. Its IUPAC name is ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
PubChem CID169401394
Molecular FormulaC11H8BrClFN3O2
Molecular Weight348.56 g/mol
Exact Mass346.95
IUPAC Nameethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(F)c(Cl)c(Br)c1
InChIInChI=1S/C11H8BrClFN3O2/c1-2-19-11(18)10-9(15-17-16-10)5-3-6(12)8(13)7(14)4-5/h3-4H,2H2,1H3,(H,15,16,17)
InChIKeyYHTREQDYHXNHJI-UHFFFAOYSA-N
XLogP3.20
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(3,5-dibromo-4-hydroxyphenyl)-2H-triazole-4-carboxylate
CID 169398985
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
ethyl 5-(6-chloronaphthalen-2-yl)-2H-triazole-4-carboxylate
CID 155421928
4-[2-(5-ethoxycarbonyl-2H-triazol-4-yl)phenyl]-2-fluorobenzoic acid
CID 169400274
ethyl 5-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)-2H-triazole-4-carboxylate
CID 169400319
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(3-chloro-4-iodophenyl)-2H-triazole-4-carboxylate
CID 169401856
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate (CID 169401394) is ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(F)c(Cl)c(Br)c1.
What is the InChIKey of ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate?
The InChIKey is YHTREQDYHXNHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFN3O2/c1-2-19-11(18)10-9(15-17-16-10)5-3-6(12)8(13)7(14)4-5/h3-4H,2H2,1H3,(H,15,16,17).
What are the key properties of ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate has a molecular weight of 348.56 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromo-4-chloro-5-fluorophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169401394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).