ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate

C9H12F3N3O3 — CID 67022996

IUPACethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1CCOC
InChIInChI=1S/C9H12F3N3O3/c1-3-18-8(16)6-7(9(10,11)12)13-14-15(6)4-5-17-2/h3-5H2,1-2H3
InChIKeyQYLQLNQGARNACQ-UHFFFAOYSA-N
MW267.21 g/mol
LogP1.12
Rot. Bonds5

About ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 67022996) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID67022996
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Nameethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nnn1CCOC
InChIInChI=1S/C9H12F3N3O3/c1-3-18-8(16)6-7(9(10,11)12)13-14-15(6)4-5-17-2/h3-5H2,1-2H3
InChIKeyQYLQLNQGARNACQ-UHFFFAOYSA-N
XLogP1.12
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 67022996) is ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)nnn1CCOC.
What is the InChIKey of ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is QYLQLNQGARNACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-3-18-8(16)6-7(9(10,11)12)13-14-15(6)4-5-17-2/h3-5H2,1-2H3.
What are the key properties of ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 267.21 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxyethyl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 67022996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).