4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine

C25H23F3N4O — CID 155965829

IUPAC4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(COC(C)c2nc(-c3ccncc3)nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H23F3N4O/c1-17-3-5-20(6-4-17)16-33-18(2)24-30-23(21-11-13-29-14-12-21)31-32(24)15-19-7-9-22(10-8-19)25(26,27)28/h3-14,18H,15-16H2,1-2H3
InChIKeyPYQKDMKNAFZVTL-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.99
Rot. Bonds7

About 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine

4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 155965829) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine
PubChem CID155965829
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine
SMILESCc1ccc(COC(C)c2nc(-c3ccncc3)nn2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C25H23F3N4O/c1-17-3-5-20(6-4-17)16-33-18(2)24-30-23(21-11-13-29-14-12-21)31-32(24)15-19-7-9-22(10-8-19)25(26,27)28/h3-14,18H,15-16H2,1-2H3
InChIKeyPYQKDMKNAFZVTL-UHFFFAOYSA-N
XLogP5.99
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine with MolForge

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Related Compounds

(1R)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethanol
CID 162576270
4-[[5-ethoxy-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methyl]-2-(trifluoromethyl)pyridine
CID 118903071
2-[[4-(trifluoromethyl)phenyl]methoxy]butan-1-ol
CID 142936430
2-ethyl-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-amine
CID 119071928
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-[(3,4-dichlorophenyl)methyl]-3-methyl-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 68745288
8-pyridin-4-yl-7-(4-pyridin-4-ylphenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716795
[2-methyl-4-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]butan-2-yl]carbamic acid
CID 69217055
(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoic acid
CID 11327111
1-(fluoromethyl)-4-[1-(4-methylphenyl)ethoxymethyl]benzene
CID 71092074
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine (CID 155965829) is 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine is Cc1ccc(COC(C)c2nc(-c3ccncc3)nn2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine?
The InChIKey is PYQKDMKNAFZVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O/c1-17-3-5-20(6-4-17)16-33-18(2)24-30-23(21-11-13-29-14-12-21)31-32(24)15-19-7-9-22(10-8-19)25(26,27)28/h3-14,18H,15-16H2,1-2H3.
What are the key properties of 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine?
4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 452.48 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-[(4-methylphenyl)methoxy]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 155965829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).