ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate

C13H11F4N3O2 — CID 169400620

IUPACethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(C)c(C(F)(F)F)cc1F
InChIInChI=1S/C13H11F4N3O2/c1-3-22-12(21)11-10(18-20-19-11)7-4-6(2)8(5-9(7)14)13(15,16)17/h4-5H,3H2,1-2H3,(H,18,19,20)
InChIKeyDUJOSGXRJUBNQC-UHFFFAOYSA-N
MW317.24 g/mol
LogP3.11
Rot. Bonds3

About ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate

ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (PubChem CID 169400620) has the molecular formula C13H11F4N3O2 and a molecular weight of 317.24 g/mol. Its IUPAC name is ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
PubChem CID169400620
Molecular FormulaC13H11F4N3O2
Molecular Weight317.24 g/mol
Exact Mass317.08
IUPAC Nameethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
SMILESCCOC(=O)c1n[nH]nc1-c1cc(C)c(C(F)(F)F)cc1F
InChIInChI=1S/C13H11F4N3O2/c1-3-22-12(21)11-10(18-20-19-11)7-4-6(2)8(5-9(7)14)13(15,16)17/h4-5H,3H2,1-2H3,(H,18,19,20)
InChIKeyDUJOSGXRJUBNQC-UHFFFAOYSA-N
XLogP3.11
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-(2,3-difluoro-4-methylphenyl)-2H-triazole-4-carboxylate
CID 169401605
ethyl 5-[6-bromo-2-fluoro-3-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401234
ethyl 5-[2-hydroxy-5-[4-(trifluoromethyl)phenyl]phenyl]-2H-triazole-4-carboxylate
CID 169400092
ethyl 5-(4-fluoro-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399097
ethyl 5-(3,5-difluoro-2-methoxyphenyl)-2H-triazole-4-carboxylate
CID 169400127
ethyl 5-(3,4-difluorophenyl)-2H-triazole-4-carboxylate
CID 169399055
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(4-bromo-2-methylphenyl)-2H-triazole-4-carboxylate
CID 169399200
ethyl 5-(2,3,5,6-tetramethylphenyl)-2H-triazole-4-carboxylate
CID 169400217
ethyl 5-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate
CID 169401910
ethyl 5-(2-hydroxy-5-iodo-3-methylphenyl)-2H-triazole-4-carboxylate
CID 169399927
ethyl 5-(2-bromo-5-fluoro-3-iodophenyl)-2H-triazole-4-carboxylate
CID 169401409

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate (CID 169400620) is ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is CCOC(=O)c1n[nH]nc1-c1cc(C)c(C(F)(F)F)cc1F.
What is the InChIKey of ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
The InChIKey is DUJOSGXRJUBNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2/c1-3-22-12(21)11-10(18-20-19-11)7-4-6(2)8(5-9(7)14)13(15,16)17/h4-5H,3H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate?
ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate has a molecular weight of 317.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-fluoro-5-methyl-4-(trifluoromethyl)phenyl]-2H-triazole-4-carboxylate is sourced from PubChem (CID 169400620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).