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

C9H10F3N5O — CID 80527567

IUPAC6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCCC(F)(F)F)nn12
InChIInChI=1S/C9H10F3N5O/c10-9(11,12)4-1-5-13-6-2-3-7-14-15-8(18)17(7)16-6/h2-3H,1,4-5H2,(H,13,16)(H,15,18)
InChIKeyDOBFLRGRVADVTJ-UHFFFAOYSA-N
MW261.21 g/mol
LogP1.17
Rot. Bonds4

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

6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 80527567) has the molecular formula C9H10F3N5O and a molecular weight of 261.21 g/mol. Its IUPAC name is 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID80527567
Molecular FormulaC9H10F3N5O
Molecular Weight261.21 g/mol
Exact Mass261.08
IUPAC Name6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(NCCCC(F)(F)F)nn12
InChIInChI=1S/C9H10F3N5O/c10-9(11,12)4-1-5-13-6-2-3-7-14-15-8(18)17(7)16-6/h2-3H,1,4-5H2,(H,13,16)(H,15,18)
InChIKeyDOBFLRGRVADVTJ-UHFFFAOYSA-N
XLogP1.17
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one with MolForge

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Related Compounds

6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66282253
6-(3,3,3-trifluoropropylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66283614
6-(2,2,2-trifluoroethylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66283790
6-(2,2-difluoroethylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 80527646
6-[2-(2,2-difluoroethoxy)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 103081336
6-(4,4,4-trifluorobutan-2-ylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 104854534
6-[2-bromoethyl(2,2-difluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 107489313
6-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 107490191
6-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 107494282
6-[(2,2-difluoro-3-hydroxypropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 113462842
6-[(3-amino-2,2-difluoropropyl)amino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 113577840
6-[2-(trifluoromethylsulfanyl)ethylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 113739059

Frequently Asked Questions

What is the IUPAC name of 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 80527567) is 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(NCCCC(F)(F)F)nn12.
What is the InChIKey of 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is DOBFLRGRVADVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5O/c10-9(11,12)4-1-5-13-6-2-3-7-14-15-8(18)17(7)16-6/h2-3H,1,4-5H2,(H,13,16)(H,15,18).
What are the key properties of 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 261.21 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,4-trifluorobutylamino)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 80527567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).