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

C24H21F3N4O4S — CID 10174661

IUPAC4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(=O)(CCCn1ccnn1)c1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H21F3N4O4S/c25-24(26,27)19-5-2-18(3-6-19)4-11-23-29-20(17-35-23)16-34-21-7-9-22(10-8-21)36(32,33)15-1-13-31-14-12-28-30-31/h2-12,14,17H,1,13,15-16H2/b11-4+
InChIKeyOATGPGMEABXCRK-NYYWCZLTSA-N
MW518.52 g/mol
LogP4.90
Rot. Bonds10

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

4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 10174661) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID10174661
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC Name4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
SMILESO=S(=O)(CCCn1ccnn1)c1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C24H21F3N4O4S/c25-24(26,27)19-5-2-18(3-6-19)4-11-23-29-20(17-35-23)16-34-21-7-9-22(10-8-21)36(32,33)15-1-13-31-14-12-28-30-31/h2-12,14,17H,1,13,15-16H2/b11-4+
InChIKeyOATGPGMEABXCRK-NYYWCZLTSA-N
XLogP4.90
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole (CID 10174661) is 4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is O=S(=O)(CCCn1ccnn1)c1ccc(OCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is OATGPGMEABXCRK-NYYWCZLTSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c25-24(26,27)19-5-2-18(3-6-19)4-11-23-29-20(17-35-23)16-34-21-7-9-22(10-8-21)36(32,33)15-1-13-31-14-12-28-30-31/h2-12,14,17H,1,13,15-16H2/b11-4+.
What are the key properties of 4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole?
4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 518.52 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 10174661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).