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

C12H7ClF2N4 — CID 82815259

IUPAC6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(F)c(-c2nnc3ccc(Cl)nn23)c1F
InChIInChI=1S/C12H7ClF2N4/c1-6-2-3-7(14)10(11(6)15)12-17-16-9-5-4-8(13)18-19(9)12/h2-5H,1H3
InChIKeyPXLYDLAKQNEJAS-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.03
Rot. Bonds1

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

6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 82815259) has the molecular formula C12H7ClF2N4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID82815259
Molecular FormulaC12H7ClF2N4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc(F)c(-c2nnc3ccc(Cl)nn23)c1F
InChIInChI=1S/C12H7ClF2N4/c1-6-2-3-7(14)10(11(6)15)12-17-16-9-5-4-8(13)18-19(9)12/h2-5H,1H3
InChIKeyPXLYDLAKQNEJAS-UHFFFAOYSA-N
XLogP3.03
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 82815259) is 6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc(F)c(-c2nnc3ccc(Cl)nn23)c1F.
What is the InChIKey of 6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is PXLYDLAKQNEJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N4/c1-6-2-3-7(14)10(11(6)15)12-17-16-9-5-4-8(13)18-19(9)12/h2-5H,1H3.
What are the key properties of 6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 280.67 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,6-difluoro-3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 82815259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).