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

C13H19F3N4O2 — CID 118155535

IUPACtert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)Cc2nnc(C(F)(F)F)n21
InChIInChI=1S/C13H19F3N4O2/c1-5-8-6-19(11(21)22-12(2,3)4)7-9-17-18-10(20(8)9)13(14,15)16/h8H,5-7H2,1-4H3
InChIKeyIWTGOWBEZBJKON-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.00
Rot. Bonds1

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

tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 118155535) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID118155535
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Nametert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)Cc2nnc(C(F)(F)F)n21
InChIInChI=1S/C13H19F3N4O2/c1-5-8-6-19(11(21)22-12(2,3)4)7-9-17-18-10(20(8)9)13(14,15)16/h8H,5-7H2,1-4H3
InChIKeyIWTGOWBEZBJKON-UHFFFAOYSA-N
XLogP3.00
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 118155535) is tert-butyl 5-ethyl-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-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CCC1CN(C(=O)OC(C)(C)C)Cc2nnc(C(F)(F)F)n21.
What is the InChIKey of tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is IWTGOWBEZBJKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-5-8-6-19(11(21)22-12(2,3)4)7-9-17-18-10(20(8)9)13(14,15)16/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 320.32 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 118155535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).