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

C17H15F3N4O2S — CID 22226818

IUPAC5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine
SMILESCc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nc2)cc1C
InChIInChI=1S/C17H15F3N4O2S/c1-10-4-5-12(8-11(10)2)15-22-16(17(18,19)20)23-24(15)13-6-7-14(21-9-13)27(3,25)26/h4-9H,1-3H3
InChIKeyZOYOEZHYTKVCBW-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.37
Rot. Bonds3

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

5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine (PubChem CID 22226818) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine.

Molecular Properties

Compound Name5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine
PubChem CID22226818
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine
SMILESCc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nc2)cc1C
InChIInChI=1S/C17H15F3N4O2S/c1-10-4-5-12(8-11(10)2)15-22-16(17(18,19)20)23-24(15)13-6-7-14(21-9-13)27(3,25)26/h4-9H,1-3H3
InChIKeyZOYOEZHYTKVCBW-UHFFFAOYSA-N
XLogP3.37
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine?
The IUPAC name of 5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine (CID 22226818) is 5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine.
What is the SMILES notation for 5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine?
The canonical SMILES for 5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine is Cc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)nc2)cc1C.
What is the InChIKey of 5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine?
The InChIKey is ZOYOEZHYTKVCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-10-4-5-12(8-11(10)2)15-22-16(17(18,19)20)23-24(15)13-6-7-14(21-9-13)27(3,25)26/h4-9H,1-3H3.
What are the key properties of 5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine?
5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine has a molecular weight of 396.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,4-dimethylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-methylsulfonylpyridine is sourced from PubChem (CID 22226818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).