3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine

C26H17F3N4O — CID 118679114

IUPAC3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine
SMILESFC(F)(F)Oc1ccccc1-n1cnc(-c2ccc(-c3ncccc3-c3ccccc3)cc2)n1
InChIInChI=1S/C26H17F3N4O/c27-26(28,29)34-23-11-5-4-10-22(23)33-17-31-25(32-33)20-14-12-19(13-15-20)24-21(9-6-16-30-24)18-7-2-1-3-8-18/h1-17H
InChIKeyHEBPYYKKMCTQOY-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.56
Rot. Bonds5

About 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine

3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine (PubChem CID 118679114) has the molecular formula C26H17F3N4O and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine
PubChem CID118679114
Molecular FormulaC26H17F3N4O
Molecular Weight458.44 g/mol
Exact Mass458.14
IUPAC Name3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine
SMILESFC(F)(F)Oc1ccccc1-n1cnc(-c2ccc(-c3ncccc3-c3ccccc3)cc2)n1
InChIInChI=1S/C26H17F3N4O/c27-26(28,29)34-23-11-5-4-10-22(23)33-17-31-25(32-33)20-14-12-19(13-15-20)24-21(9-6-16-30-24)18-7-2-1-3-8-18/h1-17H
InChIKeyHEBPYYKKMCTQOY-UHFFFAOYSA-N
XLogP6.56
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841
1-((1,2-diphenyl-1H-imidazol-4-yl)methyl)-4-(2-methoxyphenyl)piperazine
CID 10025385
6-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyridazin-3-amine
CID 42632633
2-Methoxy-5-[3-(methoxymethyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]pyridine
CID 44577937
6-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781217
(8S)-8-(4-fluoro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 49872381
(8R)-8-(3-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609280
(8S)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 57609294
(8R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-(3,4,5-trifluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299707
(8R)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-8-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299743
(8R)-8-(4-fluorophenyl)-2-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299802
8-(4-Fluoro-2-methylphenyl)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 66855521

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine?
The IUPAC name of 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine (CID 118679114) is 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine.
What is the SMILES notation for 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine?
The canonical SMILES for 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine is FC(F)(F)Oc1ccccc1-n1cnc(-c2ccc(-c3ncccc3-c3ccccc3)cc2)n1.
What is the InChIKey of 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine?
The InChIKey is HEBPYYKKMCTQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O/c27-26(28,29)34-23-11-5-4-10-22(23)33-17-31-25(32-33)20-14-12-19(13-15-20)24-21(9-6-16-30-24)18-7-2-1-3-8-18/h1-17H.
What are the key properties of 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine?
3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine has a molecular weight of 458.44 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]pyridine is sourced from PubChem (CID 118679114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).