3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine

C13H9F2IN4O — CID 133428558

IUPAC3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(I)c(Oc2ccc3nnc(C(F)F)n3n2)c1
InChIInChI=1S/C13H9F2IN4O/c1-7-2-3-8(16)9(6-7)21-11-5-4-10-17-18-13(12(14)15)20(10)19-11/h2-6,12H,1H3
InChIKeyOIRJGJOTDHLEDX-UHFFFAOYSA-N
MW402.14 g/mol
LogP3.77
Rot. Bonds3

About 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine

3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133428558) has the molecular formula C13H9F2IN4O and a molecular weight of 402.14 g/mol. Its IUPAC name is 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133428558
Molecular FormulaC13H9F2IN4O
Molecular Weight402.14 g/mol
Exact Mass401.98
IUPAC Name3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(I)c(Oc2ccc3nnc(C(F)F)n3n2)c1
InChIInChI=1S/C13H9F2IN4O/c1-7-2-3-8(16)9(6-7)21-11-5-4-10-17-18-13(12(14)15)20(10)19-11/h2-6,12H,1H3
InChIKeyOIRJGJOTDHLEDX-UHFFFAOYSA-N
XLogP3.77
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.14
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine (CID 133428558) is 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(I)c(Oc2ccc3nnc(C(F)F)n3n2)c1.
What is the InChIKey of 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is OIRJGJOTDHLEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2IN4O/c1-7-2-3-8(16)9(6-7)21-11-5-4-10-17-18-13(12(14)15)20(10)19-11/h2-6,12H,1H3.
What are the key properties of 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine?
3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 402.14 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-6-(2-iodo-5-methylphenoxy)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133428558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).