5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine

C9H8ClF3N4O — CID 102918218

IUPAC5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)CCCOc1cc(Cl)nc2ncnn12
InChIInChI=1S/C9H8ClF3N4O/c10-6-4-7(17-8(16-6)14-5-15-17)18-3-1-2-9(11,12)13/h4-5H,1-3H2
InChIKeyUFWFJPZXGVYCBX-UHFFFAOYSA-N
MW280.64 g/mol
LogP2.50
Rot. Bonds4

About 5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine

5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 102918218) has the molecular formula C9H8ClF3N4O and a molecular weight of 280.64 g/mol. Its IUPAC name is 5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID102918218
Molecular FormulaC9H8ClF3N4O
Molecular Weight280.64 g/mol
Exact Mass280.03
IUPAC Name5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESFC(F)(F)CCCOc1cc(Cl)nc2ncnn12
InChIInChI=1S/C9H8ClF3N4O/c10-6-4-7(17-8(16-6)14-5-15-17)18-3-1-2-9(11,12)13/h4-5H,1-3H2
InChIKeyUFWFJPZXGVYCBX-UHFFFAOYSA-N
XLogP2.50
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 ≤ 52.50
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-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 102918218) is 5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine is FC(F)(F)CCCOc1cc(Cl)nc2ncnn12.
What is the InChIKey of 5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UFWFJPZXGVYCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N4O/c10-6-4-7(17-8(16-6)14-5-15-17)18-3-1-2-9(11,12)13/h4-5H,1-3H2.
What are the key properties of 5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 280.64 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(4,4,4-trifluorobutoxy)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 102918218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).