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

C13H19F3N4O5S — CID 87798167

IUPACtert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CNC(COS(C)(=O)=O)c2nc(C(F)(F)F)nn21
InChIInChI=1S/C13H19F3N4O5S/c1-12(2,3)25-10(21)8-5-17-7(6-24-26(4,22)23)9-18-11(13(14,15)16)19-20(8)9/h7-8,17H,5-6H2,1-4H3
InChIKeyGHWSLIDGLMRNMA-UHFFFAOYSA-N
MW400.38 g/mol
LogP0.80
Rot. Bonds4

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

tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate (PubChem CID 87798167) has the molecular formula C13H19F3N4O5S and a molecular weight of 400.38 g/mol. Its IUPAC name is tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate
PubChem CID87798167
Molecular FormulaC13H19F3N4O5S
Molecular Weight400.38 g/mol
Exact Mass400.10
IUPAC Nametert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CNC(COS(C)(=O)=O)c2nc(C(F)(F)F)nn21
InChIInChI=1S/C13H19F3N4O5S/c1-12(2,3)25-10(21)8-5-17-7(6-24-26(4,22)23)9-18-11(13(14,15)16)19-20(8)9/h7-8,17H,5-6H2,1-4H3
InChIKeyGHWSLIDGLMRNMA-UHFFFAOYSA-N
XLogP0.80
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate?
The IUPAC name of tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate (CID 87798167) is tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate.
What is the SMILES notation for tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate?
The canonical SMILES for tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate is CC(C)(C)OC(=O)C1CNC(COS(C)(=O)=O)c2nc(C(F)(F)F)nn21.
What is the InChIKey of tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate?
The InChIKey is GHWSLIDGLMRNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O5S/c1-12(2,3)25-10(21)8-5-17-7(6-24-26(4,22)23)9-18-11(13(14,15)16)19-20(8)9/h7-8,17H,5-6H2,1-4H3.
What are the key properties of tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate?
tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate has a molecular weight of 400.38 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(methylsulfonyloxymethyl)-2-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-5-carboxylate is sourced from PubChem (CID 87798167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).