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

C13H8F3N5O3 — CID 133391339

IUPAC6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H8F3N5O3/c1-7-3-2-4-8(11(7)21(22)23)24-10-6-5-9-17-18-12(13(14,15)16)20(9)19-10/h2-6H,1H3
InChIKeyPKDKAKJLJOWMTH-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.15
Rot. Bonds3

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

6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133391339) has the molecular formula C13H8F3N5O3 and a molecular weight of 339.23 g/mol. Its IUPAC name is 6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133391339
Molecular FormulaC13H8F3N5O3
Molecular Weight339.23 g/mol
Exact Mass339.06
IUPAC Name6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1cccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H8F3N5O3/c1-7-3-2-4-8(11(7)21(22)23)24-10-6-5-9-17-18-12(13(14,15)16)20(9)19-10/h2-6H,1H3
InChIKeyPKDKAKJLJOWMTH-UHFFFAOYSA-N
XLogP3.15
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133391339) is 6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1cccc(Oc2ccc3nnc(C(F)(F)F)n3n2)c1[N+](=O)[O-].
What is the InChIKey of 6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PKDKAKJLJOWMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O3/c1-7-3-2-4-8(11(7)21(22)23)24-10-6-5-9-17-18-12(13(14,15)16)20(9)19-10/h2-6H,1H3.
What are the key properties of 6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 339.23 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2-nitrophenoxy)-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133391339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).