5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C7H4ClF3N4O — CID 2453618

IUPAC5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2nc(C(F)(F)F)[nH]n12
InChIInChI=1S/C7H4ClF3N4O/c8-2-3-1-4(16)15-6(12-3)13-5(14-15)7(9,10)11/h1H,2H2,(H,12,13,14)
InChIKeyUVIJXEWJIYFVBN-UHFFFAOYSA-N
MW252.58 g/mol
LogP1.18
Rot. Bonds1

About 5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 2453618) has the molecular formula C7H4ClF3N4O and a molecular weight of 252.58 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID2453618
Molecular FormulaC7H4ClF3N4O
Molecular Weight252.58 g/mol
Exact Mass252.00
IUPAC Name5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2nc(C(F)(F)F)[nH]n12
InChIInChI=1S/C7H4ClF3N4O/c8-2-3-1-4(16)15-6(12-3)13-5(14-15)7(9,10)11/h1H,2H2,(H,12,13,14)
InChIKeyUVIJXEWJIYFVBN-UHFFFAOYSA-N
XLogP1.18
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.58
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 2453618) is 5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CCl)nc2nc(C(F)(F)F)[nH]n12.
What is the InChIKey of 5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UVIJXEWJIYFVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N4O/c8-2-3-1-4(16)15-6(12-3)13-5(14-15)7(9,10)11/h1H,2H2,(H,12,13,14).
What are the key properties of 5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 252.58 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2453618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).