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

C8H10F3N3O2 — CID 71697242

IUPACethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-3-14-6(8(9,10)11)5(12-13-14)7(15)16-4-2/h3-4H2,1-2H3
InChIKeyUALUSWTVMZYPEB-UHFFFAOYSA-N
MW237.18 g/mol
LogP1.49
Rot. Bonds3

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

ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 71697242) has the molecular formula C8H10F3N3O2 and a molecular weight of 237.18 g/mol. Its IUPAC name is ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID71697242
Molecular FormulaC8H10F3N3O2
Molecular Weight237.18 g/mol
Exact Mass237.07
IUPAC Nameethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O2/c1-3-14-6(8(9,10)11)5(12-13-14)7(15)16-4-2/h3-4H2,1-2H3
InChIKeyUALUSWTVMZYPEB-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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Related Compounds

Dimethyl 1-(2-ethoxy-2-oxo-ethyl)triazole-4,5-dicarboxylate
CID 13327637
5-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054895
methyl 5-formyl-1-methyl-1H-1,2,3-triazole-4-carboxylate
CID 162341133
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
1-(1,1,2,2-Tetrafluoro-2-methoxycarbonylethyl)-4,5-bis(methoxycarbonyl)-1,2,3-triazole
CID 548138
ethyl 1,5-dimethyl-1H-1,2,3-triazole-4-carboxylate
CID 14969764
1-(2,2-difluoroethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055759
ethyl 5-(difluoromethyl)-1-(piperidin-4-yl)-1H-1,2,3-triazole-4-carboxylate hydrochloride
CID 126838239
ethyl 1-tert-butyl-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 10932741
Diethyl 1-(4-ethoxy-4-oxobutyl)triazole-4,5-dicarboxylate
CID 386528

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate (CID 71697242) is ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC)c1C(F)(F)F.
What is the InChIKey of ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is UALUSWTVMZYPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O2/c1-3-14-6(8(9,10)11)5(12-13-14)7(15)16-4-2/h3-4H2,1-2H3.
What are the key properties of ethyl 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-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 1-ethyl-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 71697242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).