ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate

C9H10F5N3O2S — CID 102644924

IUPACethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSC(F)(F)F)c1C(F)F
InChIInChI=1S/C9H10F5N3O2S/c1-2-19-8(18)5-6(7(10)11)17(16-15-5)3-4-20-9(12,13)14/h7H,2-4H2,1H3
InChIKeyIEMXIEAOIPSPFP-UHFFFAOYSA-N
MW319.26 g/mol
LogP2.65
Rot. Bonds6

About ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate (PubChem CID 102644924) has the molecular formula C9H10F5N3O2S and a molecular weight of 319.26 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
PubChem CID102644924
Molecular FormulaC9H10F5N3O2S
Molecular Weight319.26 g/mol
Exact Mass319.04
IUPAC Nameethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CCSC(F)(F)F)c1C(F)F
InChIInChI=1S/C9H10F5N3O2S/c1-2-19-8(18)5-6(7(10)11)17(16-15-5)3-4-20-9(12,13)14/h7H,2-4H2,1H3
InChIKeyIEMXIEAOIPSPFP-UHFFFAOYSA-N
XLogP2.65
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1,5-dimethyl-1H-1,2,3-triazole-4-carboxylate
CID 14969764
Ethyl 3-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680701
Ethyl 1-propan-2-yl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680737
Ethyl 1-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680745
Ethyl 3-methyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 59680748
Ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 67022996
Ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023016
Ethyl 3-(difluoromethyl)-5-methyltriazole-4-carboxylate
CID 67023018
Ethyl 3-prop-2-enyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 67023056
Ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 71697242
Ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 71697243
Ethyl 1-(2-ethoxy-2-oxo-ethyl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 91926415

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate (CID 102644924) is ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CCSC(F)(F)F)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
The InChIKey is IEMXIEAOIPSPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F5N3O2S/c1-2-19-8(18)5-6(7(10)11)17(16-15-5)3-4-20-9(12,13)14/h7H,2-4H2,1H3.
What are the key properties of ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate has a molecular weight of 319.26 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 102644924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).