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

C10H6F6N4O2S — CID 151333347

IUPAC2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2C(F)(F)F)nc1
InChIInChI=1S/C10H6F6N4O2S/c1-23(21,22)5-2-3-6(17-4-5)20-8(10(14,15)16)18-7(19-20)9(11,12)13/h2-4H,1H3
InChIKeyOIXSQHPSXUULGQ-UHFFFAOYSA-N
MW360.24 g/mol
LogP2.10
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 151333347) has the molecular formula C10H6F6N4O2S and a molecular weight of 360.24 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
PubChem CID151333347
Molecular FormulaC10H6F6N4O2S
Molecular Weight360.24 g/mol
Exact Mass360.01
IUPAC Name2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2C(F)(F)F)nc1
InChIInChI=1S/C10H6F6N4O2S/c1-23(21,22)5-2-3-6(17-4-5)20-8(10(14,15)16)18-7(19-20)9(11,12)13/h2-4H,1H3
InChIKeyOIXSQHPSXUULGQ-UHFFFAOYSA-N
XLogP2.10
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (CID 151333347) is 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2C(F)(F)F)nc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is OIXSQHPSXUULGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6N4O2S/c1-23(21,22)5-2-3-6(17-4-5)20-8(10(14,15)16)18-7(19-20)9(11,12)13/h2-4H,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 360.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 151333347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).