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

C13H22N4O3 — CID 136559866

IUPACtert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCCOCc1nnc2n1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H22N4O3/c1-5-19-9-11-15-14-10-8-16(6-7-17(10)11)12(18)20-13(2,3)4/h5-9H2,1-4H3
InChIKeyVCNZZEXFKNIKFM-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.57
Rot. Bonds3

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

tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 136559866) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID136559866
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nametert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESCCOCc1nnc2n1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H22N4O3/c1-5-19-9-11-15-14-10-8-16(6-7-17(10)11)12(18)20-13(2,3)4/h5-9H2,1-4H3
InChIKeyVCNZZEXFKNIKFM-UHFFFAOYSA-N
XLogP1.57
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 136559866) is tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is CCOCc1nnc2n1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is VCNZZEXFKNIKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-19-9-11-15-14-10-8-16(6-7-17(10)11)12(18)20-13(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(ethoxymethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 136559866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).