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

C11H18F2N4O — CID 103217889

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCC1NCCn2c(CCOCC(F)F)nnc21
InChIInChI=1S/C11H18F2N4O/c1-2-8-11-16-15-10(17(11)5-4-14-8)3-6-18-7-9(12)13/h8-9,14H,2-7H2,1H3
InChIKeyNCNXRBMOFVFBLD-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.16
Rot. Bonds6

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

3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 103217889) has the molecular formula C11H18F2N4O and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID103217889
Molecular FormulaC11H18F2N4O
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCC1NCCn2c(CCOCC(F)F)nnc21
InChIInChI=1S/C11H18F2N4O/c1-2-8-11-16-15-10(17(11)5-4-14-8)3-6-18-7-9(12)13/h8-9,14H,2-7H2,1H3
InChIKeyNCNXRBMOFVFBLD-UHFFFAOYSA-N
XLogP1.16
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.16
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 3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 103217889) is 3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CCC1NCCn2c(CCOCC(F)F)nnc21.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is NCNXRBMOFVFBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4O/c1-2-8-11-16-15-10(17(11)5-4-14-8)3-6-18-7-9(12)13/h8-9,14H,2-7H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 260.29 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethoxy)ethyl]-8-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 103217889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).