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

C11H9ClFN3O2 — CID 169399029

IUPACethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C11H9ClFN3O2/c1-2-18-11(17)10-9(14-16-15-10)7-4-3-6(13)5-8(7)12/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyJECSEEVOKQYRDL-UHFFFAOYSA-N
MW269.66 g/mol
LogP2.44
Rot. Bonds3

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

ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate (PubChem CID 169399029) has the molecular formula C11H9ClFN3O2 and a molecular weight of 269.66 g/mol. Its IUPAC name is ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
PubChem CID169399029
Molecular FormulaC11H9ClFN3O2
Molecular Weight269.66 g/mol
Exact Mass269.04
IUPAC Nameethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1ccc(F)cc1Cl
InChIInChI=1S/C11H9ClFN3O2/c1-2-18-11(17)10-9(14-16-15-10)7-4-3-6(13)5-8(7)12/h3-5H,2H2,1H3,(H,14,15,16)
InChIKeyJECSEEVOKQYRDL-UHFFFAOYSA-N
XLogP2.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.66
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014
ethyl 5-[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400350
[2-(5-ethoxycarbonyl-2H-triazol-4-yl)-4-fluorophenyl]-trifluoroboranuide
CID 169401874
ethyl 5-(2-chloro-4-pyrrolidin-1-ylphenyl)-2H-triazole-4-carboxylate
CID 169399959
ethyl 5-(4-fluoro-2-phenoxyphenyl)-2H-triazole-4-carboxylate
CID 169401950
ethyl 5-[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400714
ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[5-(4-fluorophenyl)-2-hydroxyphenyl]-2H-triazole-4-carboxylate
CID 169401903
ethyl 5-[2-(butoxymethyl)-4-fluorophenyl]-2H-triazole-4-carboxylate
CID 169399756
ethyl 5-[4-fluoro-2-(prop-2-enoxymethyl)phenyl]-2H-triazole-4-carboxylate
CID 169399760
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2H-triazole-4-carboxylate
CID 169399844

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate (CID 169399029) is ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1ccc(F)cc1Cl.
What is the InChIKey of ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate?
The InChIKey is JECSEEVOKQYRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c1-2-18-11(17)10-9(14-16-15-10)7-4-3-6(13)5-8(7)12/h3-5H,2H2,1H3,(H,14,15,16).
What are the key properties of ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate?
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate has a molecular weight of 269.66 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 169399029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).