ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate

C8H10F3N3O2 — CID 67023016

IUPACethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1CC
InChIInChI=1S/C8H10F3N3O2/c1-3-14-5(7(15)16-4-2)6(12-13-14)8(9,10)11/h3-4H2,1-2H3
InChIKeyIZNFGQHNYGARMQ-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.49
Rot. Bonds3

About ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 67023016) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID67023016
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Nameethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1CC
InChIInChI=1S/C8H10F3N3O2/c1-3-14-5(7(15)16-4-2)6(12-13-14)8(9,10)11/h3-4H2,1-2H3
InChIKeyIZNFGQHNYGARMQ-UHFFFAOYSA-N
XLogP1.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate (CID 67023016) is ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nnn1CC.
What is the InChIKey of ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is IZNFGQHNYGARMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-3-14-5(7(15)16-4-2)6(12-13-14)8(9,10)11/h3-4H2,1-2H3.
What are the key properties of ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 237.18 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 67023016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).