5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine

C9H8ClF3N4O — CID 103208772

IUPAC5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)COCCc1nnc2cncc(Cl)n12
InChIInChI=1S/C9H8ClF3N4O/c10-6-3-14-4-8-16-15-7(17(6)8)1-2-18-5-9(11,12)13/h3-4H,1-2,5H2
InChIKeyKKMCKOYBKJIEMF-UHFFFAOYSA-N
MW280.64 g/mol
LogP1.90
Rot. Bonds4

About 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine

5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 103208772) has the molecular formula C9H8ClF3N4O and a molecular weight of 280.64 g/mol. Its IUPAC name is 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID103208772
Molecular FormulaC9H8ClF3N4O
Molecular Weight280.64 g/mol
Exact Mass280.03
IUPAC Name5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESFC(F)(F)COCCc1nnc2cncc(Cl)n12
InChIInChI=1S/C9H8ClF3N4O/c10-6-3-14-4-8-16-15-7(17(6)8)1-2-18-5-9(11,12)13/h3-4H,1-2,5H2
InChIKeyKKMCKOYBKJIEMF-UHFFFAOYSA-N
XLogP1.90
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.64
LogP ≤ 51.90
H-Bond Donors ≤ 50
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 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 103208772) is 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine is FC(F)(F)COCCc1nnc2cncc(Cl)n12.
What is the InChIKey of 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is KKMCKOYBKJIEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N4O/c10-6-3-14-4-8-16-15-7(17(6)8)1-2-18-5-9(11,12)13/h3-4H,1-2,5H2.
What are the key properties of 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine?
5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 280.64 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 103208772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).