ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate

C10H12F3N3O4 — CID 91926415

IUPACethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)Cn1nnc(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C10H12F3N3O4/c1-3-19-6(17)5-16-8(10(11,12)13)7(14-15-16)9(18)20-4-2/h3-5H2,1-2H3
InChIKeyNQNXSRCGIYNQLO-UHFFFAOYSA-N
MW295.22 g/mol
LogP1.04
Rot. Bonds5

About ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 91926415) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID91926415
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Nameethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)Cn1nnc(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C10H12F3N3O4/c1-3-19-6(17)5-16-8(10(11,12)13)7(14-15-16)9(18)20-4-2/h3-5H2,1-2H3
InChIKeyNQNXSRCGIYNQLO-UHFFFAOYSA-N
XLogP1.04
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 91926415) is ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)Cn1nnc(C(=O)OCC)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is NQNXSRCGIYNQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c1-3-19-6(17)5-16-8(10(11,12)13)7(14-15-16)9(18)20-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 295.22 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 91926415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).