ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate

C11H15F3N4O3 — CID 103104727

IUPACethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCCNC(=O)Cn1nnc(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-3-5-15-7(19)6-18-9(11(12,13)14)8(16-17-18)10(20)21-4-2/h3-6H2,1-2H3,(H,15,19)
InChIKeyPXUYZCCKBGXASZ-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.00
Rot. Bonds6

About ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 103104727) has the molecular formula C11H15F3N4O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID103104727
Molecular FormulaC11H15F3N4O3
Molecular Weight308.26 g/mol
Exact Mass308.11
IUPAC Nameethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCCNC(=O)Cn1nnc(C(=O)OCC)c1C(F)(F)F
InChIInChI=1S/C11H15F3N4O3/c1-3-5-15-7(19)6-18-9(11(12,13)14)8(16-17-18)10(20)21-4-2/h3-6H2,1-2H3,(H,15,19)
InChIKeyPXUYZCCKBGXASZ-UHFFFAOYSA-N
XLogP1.00
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-hexyl-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104654
1-[2-(3-methoxypropylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642725
ethyl 5-(chloromethyl)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
CID 103109060
1-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642926
2-methoxyethyl 1-[2-(butylamino)-2-oxoethyl]-5-methyltriazole-4-carboxylate
CID 103111827
5-ethyl-1-[2-oxo-2-(propylamino)ethyl]triazole-4-carboxylic acid
CID 62060940
ethyl 1-[2-(methylamino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105359
ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103106579
prop-2-enyl 5-methyl-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]triazole-4-carboxylate
CID 103114294
ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104754
ethyl 5-(aminomethyl)-1-[2-(2-methylpropylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103111202
2-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-N-propylacetamide
CID 90542331

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate (CID 103104727) is ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate is CCCNC(=O)Cn1nnc(C(=O)OCC)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is PXUYZCCKBGXASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O3/c1-3-5-15-7(19)6-18-9(11(12,13)14)8(16-17-18)10(20)21-4-2/h3-6H2,1-2H3,(H,15,19).
What are the key properties of ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 308.26 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-oxo-2-(propylamino)ethyl]-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 103104727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).