3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine

C13H6ClF6N5O — CID 134555690

IUPAC3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1cc(-c2ccc3nnc(C(F)(F)Cl)n3n2)cnc1OCC(F)(F)F
InChIInChI=1S/C13H6ClF6N5O/c14-13(19,20)11-23-22-9-2-1-8(24-25(9)11)6-3-7(15)10(21-4-6)26-5-12(16,17)18/h1-4H,5H2
InChIKeyMVNFNUCWMFDZFI-UHFFFAOYSA-N
MW397.67 g/mol
LogP3.55
Rot. Bonds4

About 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134555690) has the molecular formula C13H6ClF6N5O and a molecular weight of 397.67 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134555690
Molecular FormulaC13H6ClF6N5O
Molecular Weight397.67 g/mol
Exact Mass397.02
IUPAC Name3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1cc(-c2ccc3nnc(C(F)(F)Cl)n3n2)cnc1OCC(F)(F)F
InChIInChI=1S/C13H6ClF6N5O/c14-13(19,20)11-23-22-9-2-1-8(24-25(9)11)6-3-7(15)10(21-4-6)26-5-12(16,17)18/h1-4H,5H2
InChIKeyMVNFNUCWMFDZFI-UHFFFAOYSA-N
XLogP3.55
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.67
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 134555690) is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine is Fc1cc(-c2ccc3nnc(C(F)(F)Cl)n3n2)cnc1OCC(F)(F)F.
What is the InChIKey of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MVNFNUCWMFDZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF6N5O/c14-13(19,20)11-23-22-9-2-1-8(24-25(9)11)6-3-7(15)10(21-4-6)26-5-12(16,17)18/h1-4H,5H2.
What are the key properties of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 397.67 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134555690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).