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

C13H13F3N4O2S — CID 12991482

IUPAC2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2C2CCC2)nc1
InChIInChI=1S/C13H13F3N4O2S/c1-23(21,22)9-5-6-10(17-7-9)20-11(8-3-2-4-8)18-12(19-20)13(14,15)16/h5-8H,2-4H2,1H3
InChIKeySRCBRCPFSNAWLW-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.35
Rot. Bonds3

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

2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 12991482) has the molecular formula C13H13F3N4O2S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
PubChem CID12991482
Molecular FormulaC13H13F3N4O2S
Molecular Weight346.33 g/mol
Exact Mass346.07
IUPAC Name2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2C2CCC2)nc1
InChIInChI=1S/C13H13F3N4O2S/c1-23(21,22)9-5-6-10(17-7-9)20-11(8-3-2-4-8)18-12(19-20)13(14,15)16/h5-8H,2-4H2,1H3
InChIKeySRCBRCPFSNAWLW-UHFFFAOYSA-N
XLogP2.35
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (CID 12991482) is 2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2C2CCC2)nc1.
What is the InChIKey of 2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is SRCBRCPFSNAWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2S/c1-23(21,22)9-5-6-10(17-7-9)20-11(8-3-2-4-8)18-12(19-20)13(14,15)16/h5-8H,2-4H2,1H3.
What are the key properties of 2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 346.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclobutyl-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 12991482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).