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

C16H12ClF3N4O2S — CID 151004863

IUPAC2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c(Cl)c1
InChIInChI=1S/C16H12ClF3N4O2S/c1-9-3-5-11(12(17)7-9)14-22-15(16(18,19)20)23-24(14)13-6-4-10(8-21-13)27(2,25)26/h3-8H,1-2H3
InChIKeyLUWHVLMZASSBAG-UHFFFAOYSA-N
MW416.81 g/mol
LogP3.71
Rot. Bonds3

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

2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 151004863) has the molecular formula C16H12ClF3N4O2S and a molecular weight of 416.81 g/mol. Its IUPAC name is 2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
PubChem CID151004863
Molecular FormulaC16H12ClF3N4O2S
Molecular Weight416.81 g/mol
Exact Mass416.03
IUPAC Name2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c(Cl)c1
InChIInChI=1S/C16H12ClF3N4O2S/c1-9-3-5-11(12(17)7-9)14-22-15(16(18,19)20)23-24(14)13-6-4-10(8-21-13)27(2,25)26/h3-8H,1-2H3
InChIKeyLUWHVLMZASSBAG-UHFFFAOYSA-N
XLogP3.71
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (CID 151004863) is 2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is Cc1ccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c(Cl)c1.
What is the InChIKey of 2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is LUWHVLMZASSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O2S/c1-9-3-5-11(12(17)7-9)14-22-15(16(18,19)20)23-24(14)13-6-4-10(8-21-13)27(2,25)26/h3-8H,1-2H3.
What are the key properties of 2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 416.81 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloro-4-methylphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 151004863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).