4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole

C25H23F3N4O2S — CID 11202839

IUPAC4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)Sc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C25H23F3N4O2S/c26-25(27,28)35-23-11-6-20(7-12-23)8-13-24-30-21(18-34-24)17-33-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
InChIKeyWJCNIZAJPJUKKA-MDWZMJQESA-N
MW500.55 g/mol
LogP6.65
Rot. Bonds11

About 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole

4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11202839) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID11202839
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
SMILESFC(F)(F)Sc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C25H23F3N4O2S/c26-25(27,28)35-23-11-6-20(7-12-23)8-13-24-30-21(18-34-24)17-33-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+
InChIKeyWJCNIZAJPJUKKA-MDWZMJQESA-N
XLogP6.65
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole (CID 11202839) is 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole is FC(F)(F)Sc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1.
What is the InChIKey of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is WJCNIZAJPJUKKA-MDWZMJQESA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c26-25(27,28)35-23-11-6-20(7-12-23)8-13-24-30-21(18-34-24)17-33-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32/h4-14,16,18H,1-3,15,17H2/b13-8+.
What are the key properties of 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 500.55 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11202839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).