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

C18H10FN5O4 — CID 133424643

IUPAC4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Oc2ccc3nnc(-c4ccccc4F)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H10FN5O4/c19-13-4-2-1-3-12(13)18-21-20-16-7-8-17(22-23(16)18)28-15-6-5-11(10-25)9-14(15)24(26)27/h1-10H
InChIKeyZKHKZRFNAVFNLK-UHFFFAOYSA-N
MW379.31 g/mol
LogP3.44
Rot. Bonds5

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

4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde (PubChem CID 133424643) has the molecular formula C18H10FN5O4 and a molecular weight of 379.31 g/mol. Its IUPAC name is 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
PubChem CID133424643
Molecular FormulaC18H10FN5O4
Molecular Weight379.31 g/mol
Exact Mass379.07
IUPAC Name4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
SMILESO=Cc1ccc(Oc2ccc3nnc(-c4ccccc4F)n3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H10FN5O4/c19-13-4-2-1-3-12(13)18-21-20-16-7-8-17(22-23(16)18)28-15-6-5-11(10-25)9-14(15)24(26)27/h1-10H
InChIKeyZKHKZRFNAVFNLK-UHFFFAOYSA-N
XLogP3.44
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 53.44
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'}

Analyze 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
The IUPAC name of 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde (CID 133424643) is 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde is O=Cc1ccc(Oc2ccc3nnc(-c4ccccc4F)n3n2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
The InChIKey is ZKHKZRFNAVFNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10FN5O4/c19-13-4-2-1-3-12(13)18-21-20-16-7-8-17(22-23(16)18)28-15-6-5-11(10-25)9-14(15)24(26)27/h1-10H.
What are the key properties of 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde has a molecular weight of 379.31 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 133424643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).