4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde

C13H7F2N5O4 — CID 133424640

IUPAC4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Oc2ccc3nnc(C(F)F)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7F2N5O4/c14-12(15)13-17-16-10-3-4-11(18-19(10)13)24-9-2-1-7(6-21)5-8(9)20(22)23/h1-6,12H
InChIKeyHCCWIQZTNSHGDR-UHFFFAOYSA-N
MW335.23 g/mol
LogP2.57
Rot. Bonds5

About 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde

4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde (PubChem CID 133424640) has the molecular formula C13H7F2N5O4 and a molecular weight of 335.23 g/mol. Its IUPAC name is 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
PubChem CID133424640
Molecular FormulaC13H7F2N5O4
Molecular Weight335.23 g/mol
Exact Mass335.05
IUPAC Name4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Oc2ccc3nnc(C(F)F)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7F2N5O4/c14-12(15)13-17-16-10-3-4-11(18-19(10)13)24-9-2-1-7(6-21)5-8(9)20(22)23/h1-6,12H
InChIKeyHCCWIQZTNSHGDR-UHFFFAOYSA-N
XLogP2.57
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
The IUPAC name of 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde (CID 133424640) is 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde is O=Cc1ccc(Oc2ccc3nnc(C(F)F)n3n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
The InChIKey is HCCWIQZTNSHGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2N5O4/c14-12(15)13-17-16-10-3-4-11(18-19(10)13)24-9-2-1-7(6-21)5-8(9)20(22)23/h1-6,12H.
What are the key properties of 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde has a molecular weight of 335.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 133424640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).