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

C13H8ClF3N4 — CID 12726862

IUPAC3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1cccc(-c2ccc3nnc(CCl)n3n2)c1
InChIInChI=1S/C13H8ClF3N4/c14-7-12-19-18-11-5-4-10(20-21(11)12)8-2-1-3-9(6-8)13(15,16)17/h1-6H,7H2
InChIKeyMHNJFTJMKALMKJ-UHFFFAOYSA-N
MW312.68 g/mol
LogP3.55
Rot. Bonds2

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

3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 12726862) has the molecular formula C13H8ClF3N4 and a molecular weight of 312.68 g/mol. Its IUPAC name is 3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID12726862
Molecular FormulaC13H8ClF3N4
Molecular Weight312.68 g/mol
Exact Mass312.04
IUPAC Name3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFC(F)(F)c1cccc(-c2ccc3nnc(CCl)n3n2)c1
InChIInChI=1S/C13H8ClF3N4/c14-7-12-19-18-11-5-4-10(20-21(11)12)8-2-1-3-9(6-8)13(15,16)17/h1-6H,7H2
InChIKeyMHNJFTJMKALMKJ-UHFFFAOYSA-N
XLogP3.55
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.68
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 12726862) is 3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is FC(F)(F)c1cccc(-c2ccc3nnc(CCl)n3n2)c1.
What is the InChIKey of 3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is MHNJFTJMKALMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N4/c14-7-12-19-18-11-5-4-10(20-21(11)12)8-2-1-3-9(6-8)13(15,16)17/h1-6H,7H2.
What are the key properties of 3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 312.68 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 12726862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).