5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C9H8ClF3N4O — CID 25489712

IUPAC5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc(CCl)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C9H8ClF3N4O/c1-2-18-6-3-5(4-10)14-8-15-7(9(11,12)13)16-17(6)8/h3H,2,4H2,1H3
InChIKeyUWWZKZDMXKQKPF-UHFFFAOYSA-N
MW280.64 g/mol
LogP2.28
Rot. Bonds3

About 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 25489712) has the molecular formula C9H8ClF3N4O and a molecular weight of 280.64 g/mol. Its IUPAC name is 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID25489712
Molecular FormulaC9H8ClF3N4O
Molecular Weight280.64 g/mol
Exact Mass280.03
IUPAC Name5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1cc(CCl)nc2nc(C(F)(F)F)nn12
InChIInChI=1S/C9H8ClF3N4O/c1-2-18-6-3-5(4-10)14-8-15-7(9(11,12)13)16-17(6)8/h3H,2,4H2,1H3
InChIKeyUWWZKZDMXKQKPF-UHFFFAOYSA-N
XLogP2.28
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.64
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 25489712) is 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1cc(CCl)nc2nc(C(F)(F)F)nn12.
What is the InChIKey of 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UWWZKZDMXKQKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N4O/c1-2-18-6-3-5(4-10)14-8-15-7(9(11,12)13)16-17(6)8/h3H,2,4H2,1H3.
What are the key properties of 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 280.64 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-7-ethoxy-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 25489712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).