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

C11H13F3N4O3 — CID 68523653

IUPACtert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(C(F)(F)F)nc2C1=O
InChIInChI=1S/C11H13F3N4O3/c1-10(2,3)21-9(20)17-4-5-18-6(7(17)19)15-8(16-18)11(12,13)14/h4-5H2,1-3H3
InChIKeyRJSUXBFFHXBVFY-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.69
Rot. Bonds

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

tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate (PubChem CID 68523653) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
PubChem CID68523653
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Nametert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(C(F)(F)F)nc2C1=O
InChIInChI=1S/C11H13F3N4O3/c1-10(2,3)21-9(20)17-4-5-18-6(7(17)19)15-8(16-18)11(12,13)14/h4-5H2,1-3H3
InChIKeyRJSUXBFFHXBVFY-UHFFFAOYSA-N
XLogP1.69
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 8-oxo-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 68525157
tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 68524098
tert-butyl 2-methyl-9-oxo-3-(trifluoromethyl)-7,8-dihydro-6H-pyrido[3,2-b]azepine-5-carboxylate
CID 58964426
tert-butyl 2-chloro-4-methyl-5-oxo-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 86690274
5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 131696389
tert-butyl 3-bromo-5,6-dihydroimidazo[1,2-c]triazole-4-carboxylate
CID 146661992
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 90284882
tert-butyl 2-bromo-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate;ethane
CID 144671243
tert-butyl 4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 12967141
tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
tert-butyl 3-(1-methylpyrazol-3-yl)-2-oxoimidazolidine-1-carboxylate
CID 118060737
tert-butyl 5,7-dimethyl-4-oxo-2,3-dihydro-1,8-naphthyridine-1-carboxylate
CID 172639063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate (CID 68523653) is tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(C(F)(F)F)nc2C1=O.
What is the InChIKey of tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is RJSUXBFFHXBVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-10(2,3)21-9(20)17-4-5-18-6(7(17)19)15-8(16-18)11(12,13)14/h4-5H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 306.24 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 68523653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).