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

C16H13F3N4O3S — CID 10023761

IUPAC2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c1
InChIInChI=1S/C16H13F3N4O3S/c1-26-11-5-3-4-10(8-11)14-21-15(16(17,18)19)22-23(14)13-7-6-12(9-20-13)27(2,24)25/h3-9H,1-2H3
InChIKeyNFZLQLZKXRHLGJ-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.76
Rot. Bonds4

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

2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10023761) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10023761
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Name2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine
SMILESCOc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c1
InChIInChI=1S/C16H13F3N4O3S/c1-26-11-5-3-4-10(8-11)14-21-15(16(17,18)19)22-23(14)13-7-6-12(9-20-13)27(2,24)25/h3-9H,1-2H3
InChIKeyNFZLQLZKXRHLGJ-UHFFFAOYSA-N
XLogP2.76
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[8-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-(4-methoxy-phenyl)-amine
CID 57502381
3-[(3-Methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 936130
2-[3-Difluoromethyl-5-(2-fluoro-4-methoxy-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10111401
2-[3-Difluoromethyl-5-(3-fluoro-4-methoxy-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10135415
2-[5-(3-Fluoro-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10158760
2-[5-(2-Fluoro-4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 10158761
2-(3-Fluoro-5-methoxy-phenyl)-1-(4-methanesulfonyl-phenyl)-4-trifluoromethyl-1H-imidazole
CID 10787918
1-(4-Methanesulfonyl-phenyl)-2-(3-methoxy-phenyl)-4-trifluoromethyl-1H-imidazole
CID 10810738
5-Methanesulfonyl-2-[5-(4-methoxy-3-methyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-pyridine
CID 12972729
2-[3-Difluoromethyl-5-(4-methoxy-3-methyl-phenyl)-pyrazol-1-yl]-5-methanesulfonyl-pyridine
CID 18624101
5-Methanesulfonyl-2-[5-(4-methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-pyridine
CID 18624120
3-(Benzenesulfonyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1480646

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine (CID 10023761) is 2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is COc1cccc(-c2nc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is NFZLQLZKXRHLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-26-11-5-3-4-10(8-11)14-21-15(16(17,18)19)22-23(14)13-7-6-12(9-20-13)27(2,24)25/h3-9H,1-2H3.
What are the key properties of 2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine?
2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 398.37 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-3-(trifluoromethyl)-1,2,4-triazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10023761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).