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

C6H2F3IN4 — CID 1260911

IUPAC6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(I)nn12
InChIInChI=1S/C6H2F3IN4/c7-6(8,9)5-12-11-4-2-1-3(10)13-14(4)5/h1-2H
InChIKeyMTVWNRLGOGJHKE-UHFFFAOYSA-N
MW314.01 g/mol
LogP1.75
Rot. Bonds

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

6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 1260911) has the molecular formula C6H2F3IN4 and a molecular weight of 314.01 g/mol. Its IUPAC name is 6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID1260911
Molecular FormulaC6H2F3IN4
Molecular Weight314.01 g/mol
Exact Mass313.93
IUPAC Name6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1nnc2ccc(I)nn12
InChIInChI=1S/C6H2F3IN4/c7-6(8,9)5-12-11-4-2-1-3(10)13-14(4)5/h1-2H
InChIKeyMTVWNRLGOGJHKE-UHFFFAOYSA-N
XLogP1.75
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.01
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 1260911) is 6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1nnc2ccc(I)nn12.
What is the InChIKey of 6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MTVWNRLGOGJHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F3IN4/c7-6(8,9)5-12-11-4-2-1-3(10)13-14(4)5/h1-2H.
What are the key properties of 6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 314.01 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 1260911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).