4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole

C24H21F3N4O4S — CID 69291809

IUPAC4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(c1ccc(C=Cc2nc(COc3ccc(COCCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O4S/c25-24(26,27)36(32)22-8-3-18(4-9-22)5-10-23-29-20(17-35-23)16-34-21-6-1-19(2-7-21)15-33-14-13-31-12-11-28-30-31/h1-12,17H,13-16H2
InChIKeyKEDAINPOKIIWMK-UHFFFAOYSA-N
MW518.52 g/mol
LogP4.86
Rot. Bonds11

About 4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole

4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 69291809) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID69291809
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC Name4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(c1ccc(C=Cc2nc(COc3ccc(COCCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O4S/c25-24(26,27)36(32)22-8-3-18(4-9-22)5-10-23-29-20(17-35-23)16-34-21-6-1-19(2-7-21)15-33-14-13-31-12-11-28-30-31/h1-12,17H,13-16H2
InChIKeyKEDAINPOKIIWMK-UHFFFAOYSA-N
XLogP4.86
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (CID 69291809) is 4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is O=S(c1ccc(C=Cc2nc(COc3ccc(COCCn4ccnn4)cc3)co2)cc1)C(F)(F)F.
What is the InChIKey of 4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is KEDAINPOKIIWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c25-24(26,27)36(32)22-8-3-18(4-9-22)5-10-23-29-20(17-35-23)16-34-21-6-1-19(2-7-21)15-33-14-13-31-12-11-28-30-31/h1-12,17H,13-16H2.
What are the key properties of 4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 518.52 g/mol, XLogP of 4.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 69291809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).