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

C24H21F3N4O5S2 — CID 11296011

IUPAC4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(c1ccc(/C=C/c2nc(COc3ccc(CS(=O)(=O)CCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O5S2/c25-24(26,27)37(32)22-8-3-18(4-9-22)5-10-23-29-20(16-36-23)15-35-21-6-1-19(2-7-21)17-38(33,34)14-13-31-12-11-28-30-31/h1-12,16H,13-15,17H2/b10-5+
InChIKeyXBHFJFOJIUSTCU-BJMVGYQFSA-N
MW566.58 g/mol
LogP4.26
Rot. Bonds11

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

4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11296011) has the molecular formula C24H21F3N4O5S2 and a molecular weight of 566.58 g/mol. Its IUPAC name is 4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID11296011
Molecular FormulaC24H21F3N4O5S2
Molecular Weight566.58 g/mol
Exact Mass566.09
IUPAC Name4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(c1ccc(/C=C/c2nc(COc3ccc(CS(=O)(=O)CCn4ccnn4)cc3)co2)cc1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O5S2/c25-24(26,27)37(32)22-8-3-18(4-9-22)5-10-23-29-20(16-36-23)15-35-21-6-1-19(2-7-21)17-38(33,34)14-13-31-12-11-28-30-31/h1-12,16H,13-15,17H2/b10-5+
InChIKeyXBHFJFOJIUSTCU-BJMVGYQFSA-N
XLogP4.26
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.58
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole (CID 11296011) is 4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is O=S(c1ccc(/C=C/c2nc(COc3ccc(CS(=O)(=O)CCn4ccnn4)cc3)co2)cc1)C(F)(F)F.
What is the InChIKey of 4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is XBHFJFOJIUSTCU-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H21F3N4O5S2/c25-24(26,27)37(32)22-8-3-18(4-9-22)5-10-23-29-20(16-36-23)15-35-21-6-1-19(2-7-21)17-38(33,34)14-13-31-12-11-28-30-31/h1-12,16H,13-15,17H2/b10-5+.
What are the key properties of 4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 566.58 g/mol, XLogP of 4.26, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11296011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).