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

C15H10F4N4O2S — CID 12991491

IUPAC2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(F)cc2)nc1
InChIInChI=1S/C15H10F4N4O2S/c1-26(24,25)11-6-7-12(20-8-11)23-13(9-2-4-10(16)5-3-9)21-14(22-23)15(17,18)19/h2-8H,1H3
InChIKeyBCBFDEMHSUTHAY-UHFFFAOYSA-N
MW386.33 g/mol
LogP2.89
Rot. Bonds3

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

2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 12991491) has the molecular formula C15H10F4N4O2S and a molecular weight of 386.33 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
PubChem CID12991491
Molecular FormulaC15H10F4N4O2S
Molecular Weight386.33 g/mol
Exact Mass386.05
IUPAC Name2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(F)cc2)nc1
InChIInChI=1S/C15H10F4N4O2S/c1-26(24,25)11-6-7-12(20-8-11)23-13(9-2-4-10(16)5-3-9)21-14(22-23)15(17,18)19/h2-8H,1H3
InChIKeyBCBFDEMHSUTHAY-UHFFFAOYSA-N
XLogP2.89
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (CID 12991491) is 2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)nc2-c2ccc(F)cc2)nc1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is BCBFDEMHSUTHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O2S/c1-26(24,25)11-6-7-12(20-8-11)23-13(9-2-4-10(16)5-3-9)21-14(22-23)15(17,18)19/h2-8H,1H3.
What are the key properties of 2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 386.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 12991491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).