ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate

C11H13F3N4O3 — CID 103104754

IUPACethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCN(C)C2=O)c1C(F)(F)F
InChIInChI=1S/C11H13F3N4O3/c1-3-21-10(20)7-8(11(12,13)14)18(16-15-7)6-4-5-17(2)9(6)19/h6H,3-5H2,1-2H3
InChIKeyAQDGMCZWHPLHET-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.88
Rot. Bonds3

About ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate

ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 103104754) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID103104754
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Nameethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCN(C)C2=O)c1C(F)(F)F
InChIInChI=1S/C11H13F3N4O3/c1-3-21-10(20)7-8(11(12,13)14)18(16-15-7)6-4-5-17(2)9(6)19/h6H,3-5H2,1-2H3
InChIKeyAQDGMCZWHPLHET-UHFFFAOYSA-N
XLogP0.88
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate (CID 103104754) is ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCN(C)C2=O)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is AQDGMCZWHPLHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-3-21-10(20)7-8(11(12,13)14)18(16-15-7)6-4-5-17(2)9(6)19/h6H,3-5H2,1-2H3.
What are the key properties of ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 306.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 103104754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).