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

C13H15F3N4O2S — CID 22504703

IUPAC2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCC(C)Cc1nc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C13H15F3N4O2S/c1-8(2)6-11-18-12(13(14,15)16)19-20(11)10-5-4-9(7-17-10)23(3,21)22/h4-5,7-8H,6H2,1-3H3
InChIKeyLZUKJEWZDDXDOJ-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.28
Rot. Bonds4

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

2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 22504703) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is 2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
PubChem CID22504703
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCC(C)Cc1nc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C13H15F3N4O2S/c1-8(2)6-11-18-12(13(14,15)16)19-20(11)10-5-4-9(7-17-10)23(3,21)22/h4-5,7-8H,6H2,1-3H3
InChIKeyLZUKJEWZDDXDOJ-UHFFFAOYSA-N
XLogP2.28
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-Methanesulfonyl-2-(5-phenyl-3-trifluoromethyl-pyrazol-1-yl)-pyridine
CID 9947370
2-(3-Difluoromethyl-5-phenyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 9968215
2-(5-Cyclohexyl-3-trifluoromethyl-pyrazol-1-yl)-5-methanesulfonyl-pyridine
CID 11349305
5-Methylsulfonyl-2-[5-pyridin-3-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 12991484
2-[5-Cyclohexyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991486
2-[5-(2-Fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991487
2-[5-(4-Fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991491
5-Methylsulfonyl-2-[5-pyridin-2-yl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 12991494
2-[5-(3-Methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 12991495
5-Methylsulfonyl-2-[5-phenyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]pyridine
CID 22226668
2-[5-(2-Methylbutyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
CID 22504699
7-(5-Methylsulfonyl-3-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 44621454

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (CID 22504703) is 2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is CC(C)Cc1nc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of 2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is LZUKJEWZDDXDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-8(2)6-11-18-12(13(14,15)16)19-20(11)10-5-4-9(7-17-10)23(3,21)22/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 348.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylpropyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 22504703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).