6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine

C9H6ClF5N4 — CID 81438599

IUPAC6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(Cl)nn2c(C(F)(F)C(F)(F)F)nnc2c1C
InChIInChI=1S/C9H6ClF5N4/c1-3-4(2)6-16-17-7(19(6)18-5(3)10)8(11,12)9(13,14)15/h1-2H3
InChIKeyQOFJWQUMHQNQFB-UHFFFAOYSA-N
MW300.62 g/mol
LogP3.05
Rot. Bonds1

About 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine

6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 81438599) has the molecular formula C9H6ClF5N4 and a molecular weight of 300.62 g/mol. Its IUPAC name is 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID81438599
Molecular FormulaC9H6ClF5N4
Molecular Weight300.62 g/mol
Exact Mass300.02
IUPAC Name6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1c(Cl)nn2c(C(F)(F)C(F)(F)F)nnc2c1C
InChIInChI=1S/C9H6ClF5N4/c1-3-4(2)6-16-17-7(19(6)18-5(3)10)8(11,12)9(13,14)15/h1-2H3
InChIKeyQOFJWQUMHQNQFB-UHFFFAOYSA-N
XLogP3.05
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.62
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 81438599) is 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine is Cc1c(Cl)nn2c(C(F)(F)C(F)(F)F)nnc2c1C.
What is the InChIKey of 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is QOFJWQUMHQNQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF5N4/c1-3-4(2)6-16-17-7(19(6)18-5(3)10)8(11,12)9(13,14)15/h1-2H3.
What are the key properties of 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine?
6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 300.62 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7,8-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 81438599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).