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

C12H17F3N4O3 — CID 69362656

IUPACtert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(C(F)(F)F)nc2C1CO
InChIInChI=1S/C12H17F3N4O3/c1-11(2,3)22-10(21)18-4-5-19-8(7(18)6-20)16-9(17-19)12(13,14)15/h7,20H,4-6H2,1-3H3
InChIKeySZHVXNOBZLPIRR-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.58
Rot. Bonds1

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

tert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate (PubChem CID 69362656) has the molecular formula C12H17F3N4O3 and a molecular weight of 322.29 g/mol. Its IUPAC name is tert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
PubChem CID69362656
Molecular FormulaC12H17F3N4O3
Molecular Weight322.29 g/mol
Exact Mass322.13
IUPAC Nametert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2nc(C(F)(F)F)nc2C1CO
InChIInChI=1S/C12H17F3N4O3/c1-11(2,3)22-10(21)18-4-5-19-8(7(18)6-20)16-9(17-19)12(13,14)15/h7,20H,4-6H2,1-3H3
InChIKeySZHVXNOBZLPIRR-UHFFFAOYSA-N
XLogP1.58
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate (CID 69362656) is tert-butyl 8-(hydroxymethyl)-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-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate is CC(C)(C)OC(=O)N1CCn2nc(C(F)(F)F)nc2C1CO.
What is the InChIKey of tert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is SZHVXNOBZLPIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O3/c1-11(2,3)22-10(21)18-4-5-19-8(7(18)6-20)16-9(17-19)12(13,14)15/h7,20H,4-6H2,1-3H3.
What are the key properties of tert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 322.29 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(hydroxymethyl)-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 69362656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).