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

C8H7F4N5O — CID 106294159

IUPAC7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCC(F)(F)C(F)F)ncn12
InChIInChI=1S/C8H7F4N5O/c9-6(10)8(11,12)2-13-4-1-5-15-16-7(18)17(5)3-14-4/h1,3,6,13H,2H2,(H,16,18)
InChIKeyHROLDPGAJCAULM-UHFFFAOYSA-N
MW265.17 g/mol
LogP0.73
Rot. Bonds4

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

7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 106294159) has the molecular formula C8H7F4N5O and a molecular weight of 265.17 g/mol. Its IUPAC name is 7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID106294159
Molecular FormulaC8H7F4N5O
Molecular Weight265.17 g/mol
Exact Mass265.06
IUPAC Name7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESO=c1[nH]nc2cc(NCC(F)(F)C(F)F)ncn12
InChIInChI=1S/C8H7F4N5O/c9-6(10)8(11,12)2-13-4-1-5-15-16-7(18)17(5)3-14-4/h1,3,6,13H,2H2,(H,16,18)
InChIKeyHROLDPGAJCAULM-UHFFFAOYSA-N
XLogP0.73
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.17
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 106294159) is 7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is O=c1[nH]nc2cc(NCC(F)(F)C(F)F)ncn12.
What is the InChIKey of 7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is HROLDPGAJCAULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F4N5O/c9-6(10)8(11,12)2-13-4-1-5-15-16-7(18)17(5)3-14-4/h1,3,6,13H,2H2,(H,16,18).
What are the key properties of 7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 265.17 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2,3,3-tetrafluoropropylamino)-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 106294159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).