7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C7H6F3N5O — CID 66283275

IUPAC7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCC(F)(F)F)ncn12
InChIInChI=1S/C7H6F3N5O/c8-7(9,10)2-11-4-1-5-13-14-6(16)15(5)3-12-4/h1,3,11H,2H2,(H,14,16)
InChIKeyDGVFZBVDDFVSNH-UHFFFAOYSA-N
MW233.15 g/mol
LogP0.39
Rot. Bonds2

About 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283275) has the molecular formula C7H6F3N5O and a molecular weight of 233.15 g/mol. Its IUPAC name is 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283275
Molecular FormulaC7H6F3N5O
Molecular Weight233.15 g/mol
Exact Mass233.05
IUPAC Name7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCC(F)(F)F)ncn12
InChIInChI=1S/C7H6F3N5O/c8-7(9,10)2-11-4-1-5-13-14-6(16)15(5)3-12-4/h1,3,11H,2H2,(H,14,16)
InChIKeyDGVFZBVDDFVSNH-UHFFFAOYSA-N
XLogP0.39
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.15
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283275) is 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCC(F)(F)F)ncn12.
What is the InChIKey of 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is DGVFZBVDDFVSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N5O/c8-7(9,10)2-11-4-1-5-13-14-6(16)15(5)3-12-4/h1,3,11H,2H2,(H,14,16).
What are the key properties of 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 233.15 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).