2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one

C12H17F3N4O2 — CID 86793100

IUPAC2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(C2CCN(CC(F)(F)F)C2=O)c1=O
InChIInChI=1S/C12H17F3N4O2/c1-11(2,3)19-10(21)18(7-16-19)8-4-5-17(9(8)20)6-12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyJIFPOAXHDOHFOS-UHFFFAOYSA-N
MW306.29 g/mol
LogP1.14
Rot. Bonds2

About 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one

2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 86793100) has the molecular formula C12H17F3N4O2 and a molecular weight of 306.29 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one
PubChem CID86793100
Molecular FormulaC12H17F3N4O2
Molecular Weight306.29 g/mol
Exact Mass306.13
IUPAC Name2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one
SMILESCC(C)(C)n1ncn(C2CCN(CC(F)(F)F)C2=O)c1=O
InChIInChI=1S/C12H17F3N4O2/c1-11(2,3)19-10(21)18(7-16-19)8-4-5-17(9(8)20)6-12(13,14)15/h7-8H,4-6H2,1-3H3
InChIKeyJIFPOAXHDOHFOS-UHFFFAOYSA-N
XLogP1.14
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one (CID 86793100) is 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one is CC(C)(C)n1ncn(C2CCN(CC(F)(F)F)C2=O)c1=O.
What is the InChIKey of 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is JIFPOAXHDOHFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2/c1-11(2,3)19-10(21)18(7-16-19)8-4-5-17(9(8)20)6-12(13,14)15/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one?
2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 306.29 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 86793100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).