6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C9H8F3N5O — CID 114159246

IUPAC6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NC3(C(F)(F)F)CC3)nn12
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)8(3-4-8)13-5-1-2-6-14-15-7(18)17(6)16-5/h1-2H,3-4H2,(H,13,16)(H,15,18)
InChIKeyYHYUXKMYPNWECI-UHFFFAOYSA-N
MW259.19 g/mol
LogP0.92
Rot. Bonds2

About 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 114159246) has the molecular formula C9H8F3N5O and a molecular weight of 259.19 g/mol. Its IUPAC name is 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID114159246
Molecular FormulaC9H8F3N5O
Molecular Weight259.19 g/mol
Exact Mass259.07
IUPAC Name6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NC3(C(F)(F)F)CC3)nn12
InChIInChI=1S/C9H8F3N5O/c10-9(11,12)8(3-4-8)13-5-1-2-6-14-15-7(18)17(6)16-5/h1-2H,3-4H2,(H,13,16)(H,15,18)
InChIKeyYHYUXKMYPNWECI-UHFFFAOYSA-N
XLogP0.92
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 114159246) is 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NC3(C(F)(F)F)CC3)nn12.
What is the InChIKey of 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is YHYUXKMYPNWECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5O/c10-9(11,12)8(3-4-8)13-5-1-2-6-14-15-7(18)17(6)16-5/h1-2H,3-4H2,(H,13,16)(H,15,18).
What are the key properties of 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 259.19 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(trifluoromethyl)cyclopropyl]amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 114159246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).