4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde

C13H6F3N5O4 — CID 133279552

IUPAC4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(Oc2ccc3nnc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C13H6F3N5O4/c14-13(15,16)12-18-17-10-3-4-11(19-20(10)12)25-9-5-7(6-22)1-2-8(9)21(23)24/h1-6H
InChIKeyGMRRVYTYAKBKAH-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.66
Rot. Bonds4

About 4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde

4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde (PubChem CID 133279552) has the molecular formula C13H6F3N5O4 and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde
PubChem CID133279552
Molecular FormulaC13H6F3N5O4
Molecular Weight353.22 g/mol
Exact Mass353.04
IUPAC Name4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde
SMILESO=Cc1ccc([N+](=O)[O-])c(Oc2ccc3nnc(C(F)(F)F)n3n2)c1
InChIInChI=1S/C13H6F3N5O4/c14-13(15,16)12-18-17-10-3-4-11(19-20(10)12)25-9-5-7(6-22)1-2-8(9)21(23)24/h1-6H
InChIKeyGMRRVYTYAKBKAH-UHFFFAOYSA-N
XLogP2.66
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.66
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-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde?
The IUPAC name of 4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde (CID 133279552) is 4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde.
What is the SMILES notation for 4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde?
The canonical SMILES for 4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde is O=Cc1ccc([N+](=O)[O-])c(Oc2ccc3nnc(C(F)(F)F)n3n2)c1.
What is the InChIKey of 4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde?
The InChIKey is GMRRVYTYAKBKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N5O4/c14-13(15,16)12-18-17-10-3-4-11(19-20(10)12)25-9-5-7(6-22)1-2-8(9)21(23)24/h1-6H.
What are the key properties of 4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde?
4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde has a molecular weight of 353.22 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]benzaldehyde is sourced from PubChem (CID 133279552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).