ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate

C9H10F3N3O2 — CID 71697243

IUPACethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CC2)c1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c1-2-17-8(16)6-7(9(10,11)12)15(14-13-6)5-3-4-5/h5H,2-4H2,1H3
InChIKeyIDGUCOABQQVKQL-UHFFFAOYSA-N
MW249.19 g/mol
LogP1.81
Rot. Bonds3

About ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 71697243) has the molecular formula C9H10F3N3O2 and a molecular weight of 249.19 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID71697243
Molecular FormulaC9H10F3N3O2
Molecular Weight249.19 g/mol
Exact Mass249.07
IUPAC Nameethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CC2)c1C(F)(F)F
InChIInChI=1S/C9H10F3N3O2/c1-2-17-8(16)6-7(9(10,11)12)15(14-13-6)5-3-4-5/h5H,2-4H2,1H3
InChIKeyIDGUCOABQQVKQL-UHFFFAOYSA-N
XLogP1.81
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Dimethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 13327637
Diethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57391488
Diethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57393251
Dimethyl 1-(2-methoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 57399596
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate (CID 71697243) is ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CC2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is IDGUCOABQQVKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O2/c1-2-17-8(16)6-7(9(10,11)12)15(14-13-6)5-3-4-5/h5H,2-4H2,1H3.
What are the key properties of ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 249.19 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 71697243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).