(6-methylpyridazin-3-yl) trifluoromethanesulfonate

C6H5F3N2O3S — CID 11806794

IUPAC(6-methylpyridazin-3-yl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)nn1
InChIInChI=1S/C6H5F3N2O3S/c1-4-2-3-5(11-10-4)14-15(12,13)6(7,8)9/h2-3H,1H3
InChIKeyHZVAHLRIWXCWAF-UHFFFAOYSA-N
MW242.18 g/mol
LogP1.01
Rot. Bonds2

About (6-methylpyridazin-3-yl) trifluoromethanesulfonate

(6-methylpyridazin-3-yl) trifluoromethanesulfonate (PubChem CID 11806794) has the molecular formula C6H5F3N2O3S and a molecular weight of 242.18 g/mol. Its IUPAC name is (6-methylpyridazin-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-methylpyridazin-3-yl) trifluoromethanesulfonate
PubChem CID11806794
Molecular FormulaC6H5F3N2O3S
Molecular Weight242.18 g/mol
Exact Mass242.00
IUPAC Name(6-methylpyridazin-3-yl) trifluoromethanesulfonate
SMILESCc1ccc(OS(=O)(=O)C(F)(F)F)nn1
InChIInChI=1S/C6H5F3N2O3S/c1-4-2-3-5(11-10-4)14-15(12,13)6(7,8)9/h2-3H,1H3
InChIKeyHZVAHLRIWXCWAF-UHFFFAOYSA-N
XLogP1.01
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.18
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (6-methylpyridazin-3-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-methylpyridazin-3-yl) trifluoromethanesulfonate?
The IUPAC name of (6-methylpyridazin-3-yl) trifluoromethanesulfonate (CID 11806794) is (6-methylpyridazin-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for (6-methylpyridazin-3-yl) trifluoromethanesulfonate?
The canonical SMILES for (6-methylpyridazin-3-yl) trifluoromethanesulfonate is Cc1ccc(OS(=O)(=O)C(F)(F)F)nn1.
What is the InChIKey of (6-methylpyridazin-3-yl) trifluoromethanesulfonate?
The InChIKey is HZVAHLRIWXCWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O3S/c1-4-2-3-5(11-10-4)14-15(12,13)6(7,8)9/h2-3H,1H3.
What are the key properties of (6-methylpyridazin-3-yl) trifluoromethanesulfonate?
(6-methylpyridazin-3-yl) trifluoromethanesulfonate has a molecular weight of 242.18 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylpyridazin-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 11806794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).