1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole

C28H26F3N3O — CID 142575705

IUPAC1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole
SMILESFC(F)(F)c1ccc(/C=C/c2cccc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1
InChIInChI=1S/C28H26F3N3O/c29-28(30,31)26-13-9-23(10-14-26)7-8-24-5-3-6-25(20-24)21-35-27-15-11-22(12-16-27)4-1-2-18-34-19-17-32-33-34/h3,5-17,19-20H,1-2,4,18,21H2/b8-7+
InChIKeyXIUZNCNXTAYRBR-BQYQJAHWSA-N
MW477.53 g/mol
LogP7.07
Rot. Bonds10

About 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole

1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole (PubChem CID 142575705) has the molecular formula C28H26F3N3O and a molecular weight of 477.53 g/mol. Its IUPAC name is 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole.

Molecular Properties

Compound Name1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole
PubChem CID142575705
Molecular FormulaC28H26F3N3O
Molecular Weight477.53 g/mol
Exact Mass477.20
IUPAC Name1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole
SMILESFC(F)(F)c1ccc(/C=C/c2cccc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1
InChIInChI=1S/C28H26F3N3O/c29-28(30,31)26-13-9-23(10-14-26)7-8-24-5-3-6-25(20-24)21-35-27-15-11-22(12-16-27)4-1-2-18-34-19-17-32-33-34/h3,5-17,19-20H,1-2,4,18,21H2/b8-7+
InChIKeyXIUZNCNXTAYRBR-BQYQJAHWSA-N
XLogP7.07
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.53
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(2-Phenylethyl)-4-[(4-phenylphenoxy)methyl]triazole
CID 137659250
4-[(4-Benzylphenoxy)methyl]-1-[(3-fluorophenyl)methyl]triazole
CID 146169376
1-[4-(4-methoxyphenyl)butan-1-yl]-1H-1,2,3-triazole
CID 11458899
1-[4-(4-benzyloxyphenyl)butyl)-1H-1,2,3-triazole
CID 22733349
1-[1-Fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]triazole
CID 20043660
1-[1,1-Bis[4-(trifluoromethoxy)phenyl]propan-2-yl]triazole
CID 20043682
1-[1,1-Bis[4-(difluoromethoxy)phenyl]-1-fluoropropan-2-yl]triazole
CID 20043706
1-[2-Methyl-1-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]propyl]triazole
CID 57378720
1-[1-[6-(Difluoromethoxy)naphthalen-2-yl]-2-methylpropyl]triazole
CID 57378723
1-[4-[4-[[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole
CID 142575772
1-[4-[4-[[3-[2-[4-(Trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole
CID 175062327
1-[4-[4-[(3-Fluorophenyl)methoxy]phenyl]butyl]triazole
CID 175066010

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole?
The IUPAC name of 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole (CID 142575705) is 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole.
What is the SMILES notation for 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole?
The canonical SMILES for 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole is FC(F)(F)c1ccc(/C=C/c2cccc(COc3ccc(CCCCn4ccnn4)cc3)c2)cc1.
What is the InChIKey of 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole?
The InChIKey is XIUZNCNXTAYRBR-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H26F3N3O/c29-28(30,31)26-13-9-23(10-14-26)7-8-24-5-3-6-25(20-24)21-35-27-15-11-22(12-16-27)4-1-2-18-34-19-17-32-33-34/h3,5-17,19-20H,1-2,4,18,21H2/b8-7+.
What are the key properties of 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole?
1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole has a molecular weight of 477.53 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methoxy]phenyl]butyl]triazole is sourced from PubChem (CID 142575705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).