3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

C13H6ClF5N4O — CID 134555469

IUPAC3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)Cl)n3n2)cc1
InChIInChI=1S/C13H6ClF5N4O/c14-12(15,16)11-21-20-10-6-5-9(22-23(10)11)7-1-3-8(4-2-7)24-13(17,18)19/h1-6H
InChIKeyMUAWCAUGVZJHOK-UHFFFAOYSA-N
MW364.66 g/mol
LogP3.98
Rot. Bonds3

About 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine

3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 134555469) has the molecular formula C13H6ClF5N4O and a molecular weight of 364.66 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID134555469
Molecular FormulaC13H6ClF5N4O
Molecular Weight364.66 g/mol
Exact Mass364.02
IUPAC Name3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)Cl)n3n2)cc1
InChIInChI=1S/C13H6ClF5N4O/c14-12(15,16)11-21-20-10-6-5-9(22-23(10)11)7-1-3-8(4-2-7)24-13(17,18)19/h1-6H
InChIKeyMUAWCAUGVZJHOK-UHFFFAOYSA-N
XLogP3.98
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.66
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 134555469) is 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)Cl)n3n2)cc1.
What is the InChIKey of 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MUAWCAUGVZJHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF5N4O/c14-12(15,16)11-21-20-10-6-5-9(22-23(10)11)7-1-3-8(4-2-7)24-13(17,18)19/h1-6H.
What are the key properties of 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 364.66 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 134555469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).