4-methylpyridazine;trifluoromethanesulfonic acid

C6H7F3N2O3S — CID 159345538

IUPAC4-methylpyridazine;trifluoromethanesulfonic acid
SMILESCc1ccnnc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H6N2.CHF3O3S/c1-5-2-3-6-7-4-5;2-1(3,4)8(5,6)7/h2-4H,1H3;(H,5,6,7)
InChIKeyLGRGQFLVOHWPKE-UHFFFAOYSA-N
MW244.19 g/mol
LogP1.18
Rot. Bonds

About 4-methylpyridazine;trifluoromethanesulfonic acid

4-methylpyridazine;trifluoromethanesulfonic acid (PubChem CID 159345538) has the molecular formula C6H7F3N2O3S and a molecular weight of 244.19 g/mol. Its IUPAC name is 4-methylpyridazine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4-methylpyridazine;trifluoromethanesulfonic acid
PubChem CID159345538
Molecular FormulaC6H7F3N2O3S
Molecular Weight244.19 g/mol
Exact Mass244.01
IUPAC Name4-methylpyridazine;trifluoromethanesulfonic acid
SMILESCc1ccnnc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H6N2.CHF3O3S/c1-5-2-3-6-7-4-5;2-1(3,4)8(5,6)7/h2-4H,1H3;(H,5,6,7)
InChIKeyLGRGQFLVOHWPKE-UHFFFAOYSA-N
XLogP1.18
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.19
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylpyridazine;trifluoromethanesulfonic acid?
The IUPAC name of 4-methylpyridazine;trifluoromethanesulfonic acid (CID 159345538) is 4-methylpyridazine;trifluoromethanesulfonic acid.
What is the SMILES notation for 4-methylpyridazine;trifluoromethanesulfonic acid?
The canonical SMILES for 4-methylpyridazine;trifluoromethanesulfonic acid is Cc1ccnnc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4-methylpyridazine;trifluoromethanesulfonic acid?
The InChIKey is LGRGQFLVOHWPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2.CHF3O3S/c1-5-2-3-6-7-4-5;2-1(3,4)8(5,6)7/h2-4H,1H3;(H,5,6,7).
What are the key properties of 4-methylpyridazine;trifluoromethanesulfonic acid?
4-methylpyridazine;trifluoromethanesulfonic acid has a molecular weight of 244.19 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyridazine;trifluoromethanesulfonic acid is sourced from PubChem (CID 159345538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).