4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde

C15H10F3N5O4 — CID 133424644

IUPAC4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
SMILESCc1c(Oc2ccc(C=O)cc2[N+](=O)[O-])nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C15H10F3N5O4/c1-7-8(2)13(21-22-12(7)19-20-14(22)15(16,17)18)27-11-4-3-9(6-24)5-10(11)23(25)26/h3-6H,1-2H3
InChIKeyYTHKTGOMFZWGNC-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.27
Rot. Bonds4

About 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde

4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde (PubChem CID 133424644) has the molecular formula C15H10F3N5O4 and a molecular weight of 381.27 g/mol. Its IUPAC name is 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
PubChem CID133424644
Molecular FormulaC15H10F3N5O4
Molecular Weight381.27 g/mol
Exact Mass381.07
IUPAC Name4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde
SMILESCc1c(Oc2ccc(C=O)cc2[N+](=O)[O-])nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C15H10F3N5O4/c1-7-8(2)13(21-22-12(7)19-20-14(22)15(16,17)18)27-11-4-3-9(6-24)5-10(11)23(25)26/h3-6H,1-2H3
InChIKeyYTHKTGOMFZWGNC-UHFFFAOYSA-N
XLogP3.27
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.27
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-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
The IUPAC name of 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde (CID 133424644) is 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde is Cc1c(Oc2ccc(C=O)cc2[N+](=O)[O-])nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
The InChIKey is YTHKTGOMFZWGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5O4/c1-7-8(2)13(21-22-12(7)19-20-14(22)15(16,17)18)27-11-4-3-9(6-24)5-10(11)23(25)26/h3-6H,1-2H3.
What are the key properties of 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde?
4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde has a molecular weight of 381.27 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]-3-nitrobenzaldehyde is sourced from PubChem (CID 133424644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).