3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

C15H14F2N4 — CID 67762061

IUPAC3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(-c3ccc(F)cc3F)nn12
InChIInChI=1S/C15H14F2N4/c1-15(2,3)14-19-18-13-7-6-12(20-21(13)14)10-5-4-9(16)8-11(10)17/h4-8H,1-3H3
InChIKeyVCMLATFQMUROKJ-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.37
Rot. Bonds1

About 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine

3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 67762061) has the molecular formula C15H14F2N4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID67762061
Molecular FormulaC15H14F2N4
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCC(C)(C)c1nnc2ccc(-c3ccc(F)cc3F)nn12
InChIInChI=1S/C15H14F2N4/c1-15(2,3)14-19-18-13-7-6-12(20-21(13)14)10-5-4-9(16)8-11(10)17/h4-8H,1-3H3
InChIKeyVCMLATFQMUROKJ-UHFFFAOYSA-N
XLogP3.37
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 67762061) is 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is CC(C)(C)c1nnc2ccc(-c3ccc(F)cc3F)nn12.
What is the InChIKey of 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is VCMLATFQMUROKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4/c1-15(2,3)14-19-18-13-7-6-12(20-21(13)14)10-5-4-9(16)8-11(10)17/h4-8H,1-3H3.
What are the key properties of 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 288.30 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 67762061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).