3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C14H20F3N5O2 — CID 71872348

IUPAC3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCc1nc(C2CN(C3CCN(CC(F)(F)F)C3=O)CCO2)n[nH]1
InChIInChI=1S/C14H20F3N5O2/c1-2-11-18-12(20-19-11)10-7-21(5-6-24-10)9-3-4-22(13(9)23)8-14(15,16)17/h9-10H,2-8H2,1H3,(H,18,19,20)
InChIKeyYZIXEGVGGIHWPX-UHFFFAOYSA-N
MW347.34 g/mol
LogP0.90
Rot. Bonds4

About 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 71872348) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID71872348
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCc1nc(C2CN(C3CCN(CC(F)(F)F)C3=O)CCO2)n[nH]1
InChIInChI=1S/C14H20F3N5O2/c1-2-11-18-12(20-19-11)10-7-21(5-6-24-10)9-3-4-22(13(9)23)8-14(15,16)17/h9-10H,2-8H2,1H3,(H,18,19,20)
InChIKeyYZIXEGVGGIHWPX-UHFFFAOYSA-N
XLogP0.90
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 71872348) is 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CCc1nc(C2CN(C3CCN(CC(F)(F)F)C3=O)CCO2)n[nH]1.
What is the InChIKey of 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is YZIXEGVGGIHWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-2-11-18-12(20-19-11)10-7-21(5-6-24-10)9-3-4-22(13(9)23)8-14(15,16)17/h9-10H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 347.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 71872348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).