8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

C13H22F2N4O — CID 103217898

IUPAC8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)C1NCCn2c(CCOCC(F)F)nnc21
InChIInChI=1S/C13H22F2N4O/c1-13(2,3)11-12-18-17-10(19(12)6-5-16-11)4-7-20-8-9(14)15/h9,11,16H,4-8H2,1-3H3
InChIKeyARVBYTYYLFZPOK-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.79
Rot. Bonds5

About 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 103217898) has the molecular formula C13H22F2N4O and a molecular weight of 288.34 g/mol. Its IUPAC name is 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID103217898
Molecular FormulaC13H22F2N4O
Molecular Weight288.34 g/mol
Exact Mass288.18
IUPAC Name8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)(C)C1NCCn2c(CCOCC(F)F)nnc21
InChIInChI=1S/C13H22F2N4O/c1-13(2,3)11-12-18-17-10(19(12)6-5-16-11)4-7-20-8-9(14)15/h9,11,16H,4-8H2,1-3H3
InChIKeyARVBYTYYLFZPOK-UHFFFAOYSA-N
XLogP1.79
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 103217898) is 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)(C)C1NCCn2c(CCOCC(F)F)nnc21.
What is the InChIKey of 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is ARVBYTYYLFZPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O/c1-13(2,3)11-12-18-17-10(19(12)6-5-16-11)4-7-20-8-9(14)15/h9,11,16H,4-8H2,1-3H3.
What are the key properties of 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 288.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[2-(2,2-difluoroethoxy)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 103217898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).