3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine

C13H12F3N3O2S — CID 145380726

IUPAC3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(C)nn1
InChIInChI=1S/C13H12F3N3O2S/c1-3-22(20,21)11-6-9(13(14,15)16)7-17-12(11)10-5-4-8(2)18-19-10/h4-7H,3H2,1-2H3
InChIKeyHIBTVQZZPQGDLP-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.66
Rot. Bonds3

About 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine

3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine (PubChem CID 145380726) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine.

Molecular Properties

Compound Name3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
PubChem CID145380726
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC Name3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(C)nn1
InChIInChI=1S/C13H12F3N3O2S/c1-3-22(20,21)11-6-9(13(14,15)16)7-17-12(11)10-5-4-8(2)18-19-10/h4-7H,3H2,1-2H3
InChIKeyHIBTVQZZPQGDLP-UHFFFAOYSA-N
XLogP2.66
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619153
3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 134306727
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619151
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 168753793
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[6-(trifluoromethyl)-3-pyridinyl]-1,3,4-thiadiazole
CID 126732588
4-[5-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-4-methyl-1,2,4-triazol-3-yl]-2-fluorobenzonitrile
CID 130286778
3-ethylsulfonyl-2-[5-(6-fluoro-3-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040706
3-ethylsulfonyl-2-[5-(2-fluoro-4-pyridinyl)-1-methylimidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 129040701
2-[5-(3-chlorophenyl)-1-methylimidazol-2-yl]-3-ethylsulfonyl-5-(trifluoromethyl)pyridine
CID 129040689
6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 118181867
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
CID 121366647
2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine?
The IUPAC name of 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine (CID 145380726) is 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine.
What is the SMILES notation for 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine?
The canonical SMILES for 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1ccc(C)nn1.
What is the InChIKey of 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine?
The InChIKey is HIBTVQZZPQGDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-3-22(20,21)11-6-9(13(14,15)16)7-17-12(11)10-5-4-8(2)18-19-10/h4-7H,3H2,1-2H3.
What are the key properties of 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine?
3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine has a molecular weight of 331.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylpyridazine is sourced from PubChem (CID 145380726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).