2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine

C15H9F5N4O2S — CID 10431304

IUPAC2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(F)cc2F)nc1
InChIInChI=1S/C15H9F5N4O2S/c1-27(25,26)9-3-5-12(21-7-9)24-13(22-14(23-24)15(18,19)20)10-4-2-8(16)6-11(10)17/h2-7H,1H3
InChIKeyVSDWAIALAALONR-UHFFFAOYSA-N
MW404.32 g/mol
LogP3.03
Rot. Bonds3

About 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine

2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10431304) has the molecular formula C15H9F5N4O2S and a molecular weight of 404.32 g/mol. Its IUPAC name is 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10431304
Molecular FormulaC15H9F5N4O2S
Molecular Weight404.32 g/mol
Exact Mass404.04
IUPAC Name2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(F)cc2F)nc1
InChIInChI=1S/C15H9F5N4O2S/c1-27(25,26)9-3-5-12(21-7-9)24-13(22-14(23-24)15(18,19)20)10-4-2-8(16)6-11(10)17/h2-7H,1H3
InChIKeyVSDWAIALAALONR-UHFFFAOYSA-N
XLogP3.03
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine 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 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (CID 10431304) is 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(F)cc2F)nc1.
What is the InChIKey of 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is VSDWAIALAALONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N4O2S/c1-27(25,26)9-3-5-12(21-7-9)24-13(22-14(23-24)15(18,19)20)10-4-2-8(16)6-11(10)17/h2-7H,1H3.
What are the key properties of 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 404.32 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,4-difluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10431304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).