3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine

C12H11F5N4O2S — CID 175205999

IUPAC3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5N4O2S/c1-2-24(22,23)9-3-4-10(21-7-18-6-19-21)20-8(9)5-11(13,14)12(15,16)17/h3-4,6-7H,2,5H2,1H3
InChIKeyOALXMWYSDCMJOB-UHFFFAOYSA-N
MW370.30 g/mol
LogP2.20
Rot. Bonds5

About 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine

3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine (PubChem CID 175205999) has the molecular formula C12H11F5N4O2S and a molecular weight of 370.30 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine.

Molecular Properties

Compound Name3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine
PubChem CID175205999
Molecular FormulaC12H11F5N4O2S
Molecular Weight370.30 g/mol
Exact Mass370.05
IUPAC Name3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine
SMILESCCS(=O)(=O)c1ccc(-n2cncn2)nc1CC(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5N4O2S/c1-2-24(22,23)9-3-4-10(21-7-18-6-19-21)20-8(9)5-11(13,14)12(15,16)17/h3-4,6-7H,2,5H2,1H3
InChIKeyOALXMWYSDCMJOB-UHFFFAOYSA-N
XLogP2.20
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine?
The IUPAC name of 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine (CID 175205999) is 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine.
What is the SMILES notation for 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine?
The canonical SMILES for 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine is CCS(=O)(=O)c1ccc(-n2cncn2)nc1CC(F)(F)C(F)(F)F.
What is the InChIKey of 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine?
The InChIKey is OALXMWYSDCMJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5N4O2S/c1-2-24(22,23)9-3-4-10(21-7-18-6-19-21)20-8(9)5-11(13,14)12(15,16)17/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine?
3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine has a molecular weight of 370.30 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-(2,2,3,3,3-pentafluoropropyl)-6-(1,2,4-triazol-1-yl)pyridine is sourced from PubChem (CID 175205999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).