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

C24H21F3N4O3S2 — CID 11548312

IUPAC4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(CCn1ccnn1)Cc1ccc(OCc2coc(/C=C/c3ccc(SC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H21F3N4O3S2/c25-24(26,27)35-22-8-3-18(4-9-22)5-10-23-29-20(16-34-23)15-33-21-6-1-19(2-7-21)17-36(32)14-13-31-12-11-28-30-31/h1-12,16H,13-15,17H2/b10-5+
InChIKeyDVWGUPXVQZXKRQ-BJMVGYQFSA-N
MW534.59 g/mol
LogP5.58
Rot. Bonds11

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

4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11548312) has the molecular formula C24H21F3N4O3S2 and a molecular weight of 534.59 g/mol. Its IUPAC name is 4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID11548312
Molecular FormulaC24H21F3N4O3S2
Molecular Weight534.59 g/mol
Exact Mass534.10
IUPAC Name4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(CCn1ccnn1)Cc1ccc(OCc2coc(/C=C/c3ccc(SC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H21F3N4O3S2/c25-24(26,27)35-22-8-3-18(4-9-22)5-10-23-29-20(16-34-23)15-33-21-6-1-19(2-7-21)17-36(32)14-13-31-12-11-28-30-31/h1-12,16H,13-15,17H2/b10-5+
InChIKeyDVWGUPXVQZXKRQ-BJMVGYQFSA-N
XLogP5.58
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole (CID 11548312) is 4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole is O=S(CCn1ccnn1)Cc1ccc(OCc2coc(/C=C/c3ccc(SC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is DVWGUPXVQZXKRQ-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H21F3N4O3S2/c25-24(26,27)35-22-8-3-18(4-9-22)5-10-23-29-20(16-34-23)15-33-21-6-1-19(2-7-21)17-36(32)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)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 534.59 g/mol, XLogP of 5.58, 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)ethylsulfinylmethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11548312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).