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

C12H20F2N4O — CID 103217901

IUPAC3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCC1NCCn2c(CCOCC(F)F)nnc21
InChIInChI=1S/C12H20F2N4O/c1-2-3-9-12-17-16-11(18(12)6-5-15-9)4-7-19-8-10(13)14/h9-10,15H,2-8H2,1H3
InChIKeyRTDBVALVTKMKPD-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.55
Rot. Bonds7

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

3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 103217901) has the molecular formula C12H20F2N4O and a molecular weight of 274.31 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID103217901
Molecular FormulaC12H20F2N4O
Molecular Weight274.31 g/mol
Exact Mass274.16
IUPAC Name3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCCC1NCCn2c(CCOCC(F)F)nnc21
InChIInChI=1S/C12H20F2N4O/c1-2-3-9-12-17-16-11(18(12)6-5-15-9)4-7-19-8-10(13)14/h9-10,15H,2-8H2,1H3
InChIKeyRTDBVALVTKMKPD-UHFFFAOYSA-N
XLogP1.55
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.55
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-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine (CID 103217901) is 3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-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-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is CCCC1NCCn2c(CCOCC(F)F)nnc21.
What is the InChIKey of 3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is RTDBVALVTKMKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N4O/c1-2-3-9-12-17-16-11(18(12)6-5-15-9)4-7-19-8-10(13)14/h9-10,15H,2-8H2,1H3.
What are the key properties of 3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine?
3-[2-(2,2-difluoroethoxy)ethyl]-8-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 274.31 g/mol, XLogP of 1.55, 7 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-propyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 103217901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).