3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine

C15H10F5N5O — CID 134555661

IUPAC3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine
SMILESC=CC(F)(F)c1nnc2cc(N)c(-c3ccc(OC(F)(F)F)cc3)nn12
InChIInChI=1S/C15H10F5N5O/c1-2-14(16,17)13-23-22-11-7-10(21)12(24-25(11)13)8-3-5-9(6-4-8)26-15(18,19)20/h2-7H,1,21H2
InChIKeyYCRDKQWYHSFMFG-UHFFFAOYSA-N
MW371.27 g/mol
LogP3.55
Rot. Bonds4

About 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine

3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine (PubChem CID 134555661) has the molecular formula C15H10F5N5O and a molecular weight of 371.27 g/mol. Its IUPAC name is 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine.

Molecular Properties

Compound Name3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine
PubChem CID134555661
Molecular FormulaC15H10F5N5O
Molecular Weight371.27 g/mol
Exact Mass371.08
IUPAC Name3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine
SMILESC=CC(F)(F)c1nnc2cc(N)c(-c3ccc(OC(F)(F)F)cc3)nn12
InChIInChI=1S/C15H10F5N5O/c1-2-14(16,17)13-23-22-11-7-10(21)12(24-25(11)13)8-3-5-9(6-4-8)26-15(18,19)20/h2-7H,1,21H2
InChIKeyYCRDKQWYHSFMFG-UHFFFAOYSA-N
XLogP3.55
TPSA78.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 134543895
5-chloro-2-[4-(trifluoromethoxy)phenyl]pyridin-3-amine
CID 133086673
1-butan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-amine
CID 83207724
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
8-chloro-3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-7-fluoro-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;N-[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]acetamide;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]methanol
CID 159392226
1-methyl-5-[4-(trifluoromethoxy)phenyl]imidazole
CID 134354899
6-[4-(1,1-difluoroethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 157123963
6-[4-(trifluoromethoxy)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide
CID 134555509
2-[5-amino-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethanol
CID 116628785
2-cyclopropyl-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-5-amine
CID 62076679
2-amino-4-[4-(trifluoromethoxy)phenyl]phenol
CID 162558400
5-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-amine
CID 15998416

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine?
The IUPAC name of 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine (CID 134555661) is 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine.
What is the SMILES notation for 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine?
The canonical SMILES for 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine is C=CC(F)(F)c1nnc2cc(N)c(-c3ccc(OC(F)(F)F)cc3)nn12.
What is the InChIKey of 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine?
The InChIKey is YCRDKQWYHSFMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F5N5O/c1-2-14(16,17)13-23-22-11-7-10(21)12(24-25(11)13)8-3-5-9(6-4-8)26-15(18,19)20/h2-7H,1,21H2.
What are the key properties of 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine?
3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine has a molecular weight of 371.27 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroprop-2-enyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-amine is sourced from PubChem (CID 134555661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).