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

C8H8F3N5O — CID 66283293

IUPAC7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCC(F)(F)F)ncn12
InChIInChI=1S/C8H8F3N5O/c9-8(10,11)1-2-12-5-3-6-14-15-7(17)16(6)4-13-5/h3-4,12H,1-2H2,(H,15,17)
InChIKeyONRDSLUPHGBPBY-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.78
Rot. Bonds3

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

7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66283293) has the molecular formula C8H8F3N5O and a molecular weight of 247.18 g/mol. Its IUPAC name is 7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66283293
Molecular FormulaC8H8F3N5O
Molecular Weight247.18 g/mol
Exact Mass247.07
IUPAC Name7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCCC(F)(F)F)ncn12
InChIInChI=1S/C8H8F3N5O/c9-8(10,11)1-2-12-5-3-6-14-15-7(17)16(6)4-13-5/h3-4,12H,1-2H2,(H,15,17)
InChIKeyONRDSLUPHGBPBY-UHFFFAOYSA-N
XLogP0.78
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-(3,3,3-trifluoropropylamino)-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-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66283293) is 7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCCC(F)(F)F)ncn12.
What is the InChIKey of 7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ONRDSLUPHGBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N5O/c9-8(10,11)1-2-12-5-3-6-14-15-7(17)16(6)4-13-5/h3-4,12H,1-2H2,(H,15,17).
What are the key properties of 7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 247.18 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66283293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).