tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate

C15H22F3N5O3 — CID 69363279

IUPACtert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
SMILESCN(C)C(=O)CC1c2nc(C(F)(F)F)nn2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3N5O3/c1-14(2,3)26-13(25)22-6-7-23-11(9(22)8-10(24)21(4)5)19-12(20-23)15(16,17)18/h9H,6-8H2,1-5H3
InChIKeyPRHHBJARNITKQR-UHFFFAOYSA-N
MW377.37 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate

tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate (PubChem CID 69363279) has the molecular formula C15H22F3N5O3 and a molecular weight of 377.37 g/mol. Its IUPAC name is tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
PubChem CID69363279
Molecular FormulaC15H22F3N5O3
Molecular Weight377.37 g/mol
Exact Mass377.17
IUPAC Nametert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
SMILESCN(C)C(=O)CC1c2nc(C(F)(F)F)nn2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22F3N5O3/c1-14(2,3)26-13(25)22-6-7-23-11(9(22)8-10(24)21(4)5)19-12(20-23)15(16,17)18/h9H,6-8H2,1-5H3
InChIKeyPRHHBJARNITKQR-UHFFFAOYSA-N
XLogP2.07
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate (CID 69363279) is tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate is CN(C)C(=O)CC1c2nc(C(F)(F)F)nn2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is PRHHBJARNITKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N5O3/c1-14(2,3)26-13(25)22-6-7-23-11(9(22)8-10(24)21(4)5)19-12(20-23)15(16,17)18/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 377.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[2-(dimethylamino)-2-oxoethyl]-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 69363279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).