3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine

C13H9F2N5O3 — CID 133426050

IUPAC3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(Oc2ccc3nnc(C(F)F)n3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9F2N5O3/c1-7-6-8(2-3-9(7)20(21)22)23-11-5-4-10-16-17-13(12(14)15)19(10)18-11/h2-6,12H,1H3
InChIKeyYPHZZGXSERCVAV-UHFFFAOYSA-N
MW321.24 g/mol
LogP3.07
Rot. Bonds4

About 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133426050) has the molecular formula C13H9F2N5O3 and a molecular weight of 321.24 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133426050
Molecular FormulaC13H9F2N5O3
Molecular Weight321.24 g/mol
Exact Mass321.07
IUPAC Name3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cc(Oc2ccc3nnc(C(F)F)n3n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9F2N5O3/c1-7-6-8(2-3-9(7)20(21)22)23-11-5-4-10-16-17-13(12(14)15)19(10)18-11/h2-6,12H,1H3
InChIKeyYPHZZGXSERCVAV-UHFFFAOYSA-N
XLogP3.07
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
CID 133424640
3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133428558
6-(5-bromo-2,4-dimethylphenoxy)-3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133498849
2-methyl-4-(3-methylphenoxy)-1-nitrobenzene
CID 21071560
methyl 6-(3-methyl-4-nitrophenoxy)pyrazine-2-carboxylate
CID 66457692
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
3-(difluoromethyl)-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-[1,2,4]triazolo[4,3-b]pyridazine
CID 133424790
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
(1R,5S)-8-methyl-3-(3-methyl-4-nitrophenoxy)-8-azabicyclo[3.2.1]octane
CID 68939464
4-(3-methyl-4-nitrophenoxy)pyridin-2-amine
CID 23153294
3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
CID 19775930
5-(3-methyl-4-nitrophenoxy)pyridin-3-amine
CID 104536614

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133426050) is 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cc(Oc2ccc3nnc(C(F)F)n3n2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is YPHZZGXSERCVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N5O3/c1-7-6-8(2-3-9(7)20(21)22)23-11-5-4-10-16-17-13(12(14)15)19(10)18-11/h2-6,12H,1H3.
What are the key properties of 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 321.24 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-(3-methyl-4-nitrophenoxy)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133426050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).