tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C13H19F3N4O3 — CID 118136396

IUPACtert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)C(C)c2nnc(C(F)(F)F)n21
InChIInChI=1S/C13H19F3N4O3/c1-7-9-17-18-10(13(14,15)16)20(9)8(22-5)6-19(7)11(21)23-12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyQMVHYXPCVLBTNJ-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 118136396) has the molecular formula C13H19F3N4O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID118136396
Molecular FormulaC13H19F3N4O3
Molecular Weight336.31 g/mol
Exact Mass336.14
IUPAC Nametert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)C(C)c2nnc(C(F)(F)F)n21
InChIInChI=1S/C13H19F3N4O3/c1-7-9-17-18-10(13(14,15)16)20(9)8(22-5)6-19(7)11(21)23-12(2,3)4/h7-8H,6H2,1-5H3
InChIKeyQMVHYXPCVLBTNJ-UHFFFAOYSA-N
XLogP2.75
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 118136396) is tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is COC1CN(C(=O)OC(C)(C)C)C(C)c2nnc(C(F)(F)F)n21.
What is the InChIKey of tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is QMVHYXPCVLBTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O3/c1-7-9-17-18-10(13(14,15)16)20(9)8(22-5)6-19(7)11(21)23-12(2,3)4/h7-8H,6H2,1-5H3.
What are the key properties of tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118136396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).