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

C26H17F3N4O — CID 118679116

IUPAC3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine
SMILESFC(F)(F)Oc1ccccc1-n1cnc(-c2ccc(-c3ccccc3-c3cccnc3)cc2)n1
InChIInChI=1S/C26H17F3N4O/c27-26(28,29)34-24-10-4-3-9-23(24)33-17-31-25(32-33)19-13-11-18(12-14-19)21-7-1-2-8-22(21)20-6-5-15-30-16-20/h1-17H
InChIKeyZYZMMWGZONJVBH-UHFFFAOYSA-N
MW458.44 g/mol
LogP6.56
Rot. Bonds5

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

3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine (PubChem CID 118679116) has the molecular formula C26H17F3N4O and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine
PubChem CID118679116
Molecular FormulaC26H17F3N4O
Molecular Weight458.44 g/mol
Exact Mass458.14
IUPAC Name3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine
SMILESFC(F)(F)Oc1ccccc1-n1cnc(-c2ccc(-c3ccccc3-c3cccnc3)cc2)n1
InChIInChI=1S/C26H17F3N4O/c27-26(28,29)34-24-10-4-3-9-23(24)33-17-31-25(32-33)19-13-11-18(12-14-19)21-7-1-2-8-22(21)20-6-5-15-30-16-20/h1-17H
InChIKeyZYZMMWGZONJVBH-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
2-Methoxy-5-[3-(methoxymethyl)-5-[4-(2-methoxyphenyl)phenyl]-1,2,4-triazol-4-yl]pyridine
CID 44577937
(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
(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
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
(8R)-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 66855889
CID 70227534
CID 70227534
1-{6-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-hexyl}-piperidine
CID 10206901
3-Biphenyl-4-yl-4-[2-(6-imidazol-1-yl-hexyloxy)-phenyl]-5-methyl-4H-[1,2,4]triazole
CID 10863737
1-[1,2-Bis-(4-fluoro-phenyl)-1H-imidazol-4-ylmethyl]-4-(2-methoxy-phenyl)-piperazine
CID 11059579
4-{2-[2-(3-Biphenyl-4-yl-5-methyl-[1,2,4]triazol-4-yl)-phenoxy]-ethyl}-morpholine
CID 44215484
2-Methoxy-5-[3-[4-(2-methoxyphenyl)phenyl]-5-methyl-1,2,4-triazol-4-yl]pyridine
CID 44243143

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine?
The IUPAC name of 3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine (CID 118679116) is 3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine.
What is the SMILES notation for 3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine?
The canonical SMILES for 3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine is FC(F)(F)Oc1ccccc1-n1cnc(-c2ccc(-c3ccccc3-c3cccnc3)cc2)n1.
What is the InChIKey of 3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine?
The InChIKey is ZYZMMWGZONJVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N4O/c27-26(28,29)34-24-10-4-3-9-23(24)33-17-31-25(32-33)19-13-11-18(12-14-19)21-7-1-2-8-22(21)20-6-5-15-30-16-20/h1-17H.
What are the key properties of 3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine?
3-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]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-[2-[4-[1-[2-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]pyridine is sourced from PubChem (CID 118679116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).