2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine

C13H15F3N4O3S — CID 167956314

IUPAC2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine
SMILESCOc1nc(C(F)(F)F)ccc1CS(=O)(=O)C(C)c1nncn1C
InChIInChI=1S/C13H15F3N4O3S/c1-8(11-19-17-7-20(11)2)24(21,22)6-9-4-5-10(13(14,15)16)18-12(9)23-3/h4-5,7-8H,6H2,1-3H3
InChIKeyAQWQDALNNWUHIY-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.91
Rot. Bonds5

About 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine

2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine (PubChem CID 167956314) has the molecular formula C13H15F3N4O3S and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine
PubChem CID167956314
Molecular FormulaC13H15F3N4O3S
Molecular Weight364.35 g/mol
Exact Mass364.08
IUPAC Name2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine
SMILESCOc1nc(C(F)(F)F)ccc1CS(=O)(=O)C(C)c1nncn1C
InChIInChI=1S/C13H15F3N4O3S/c1-8(11-19-17-7-20(11)2)24(21,22)6-9-4-5-10(13(14,15)16)18-12(9)23-3/h4-5,7-8H,6H2,1-3H3
InChIKeyAQWQDALNNWUHIY-UHFFFAOYSA-N
XLogP1.91
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine?
The IUPAC name of 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine (CID 167956314) is 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine?
The canonical SMILES for 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine is COc1nc(C(F)(F)F)ccc1CS(=O)(=O)C(C)c1nncn1C.
What is the InChIKey of 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine?
The InChIKey is AQWQDALNNWUHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O3S/c1-8(11-19-17-7-20(11)2)24(21,22)6-9-4-5-10(13(14,15)16)18-12(9)23-3/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine?
2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine has a molecular weight of 364.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylsulfonylmethyl]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 167956314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).