6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C10H12F3N5O — CID 115486623

IUPAC6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCCCC(F)(F)F)nn12
InChIInChI=1S/C10H12F3N5O/c11-10(12,13)5-1-2-6-14-7-3-4-8-15-16-9(19)18(8)17-7/h3-4H,1-2,5-6H2,(H,14,17)(H,16,19)
InChIKeyCVNXIMRVXHEHCC-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.56
Rot. Bonds5

About 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 115486623) has the molecular formula C10H12F3N5O and a molecular weight of 275.23 g/mol. Its IUPAC name is 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID115486623
Molecular FormulaC10H12F3N5O
Molecular Weight275.23 g/mol
Exact Mass275.10
IUPAC Name6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCCCC(F)(F)F)nn12
InChIInChI=1S/C10H12F3N5O/c11-10(12,13)5-1-2-6-14-7-3-4-8-15-16-9(19)18(8)17-7/h3-4H,1-2,5-6H2,(H,14,17)(H,16,19)
InChIKeyCVNXIMRVXHEHCC-UHFFFAOYSA-N
XLogP1.56
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 115486623) is 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCCCCC(F)(F)F)nn12.
What is the InChIKey of 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is CVNXIMRVXHEHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5O/c11-10(12,13)5-1-2-6-14-7-3-4-8-15-16-9(19)18(8)17-7/h3-4H,1-2,5-6H2,(H,14,17)(H,16,19).
What are the key properties of 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 275.23 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5,5-trifluoropentylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 115486623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).