5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C15H8BrF3N2OS — CID 127040856

IUPAC5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(/C=C/c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C15H8BrF3N2OS/c16-12-7-5-11(23-12)6-8-13-20-14(21-22-13)9-1-3-10(4-2-9)15(17,18)19/h1-8H/b8-6+
InChIKeySLTYMKHXEIEBRC-SOFGYWHQSA-N
MW401.21 g/mol
LogP5.75
Rot. Bonds3

About 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 127040856) has the molecular formula C15H8BrF3N2OS and a molecular weight of 401.21 g/mol. Its IUPAC name is 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID127040856
Molecular FormulaC15H8BrF3N2OS
Molecular Weight401.21 g/mol
Exact Mass399.95
IUPAC Name5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2noc(/C=C/c3ccc(Br)s3)n2)cc1
InChIInChI=1S/C15H8BrF3N2OS/c16-12-7-5-11(23-12)6-8-13-20-14(21-22-13)9-1-3-10(4-2-9)15(17,18)19/h1-8H/b8-6+
InChIKeySLTYMKHXEIEBRC-SOFGYWHQSA-N
XLogP5.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.21
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Methylthiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2808329
5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 127040854
5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 127041025
5-(Thiophen-2-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 4041181
3-(3-Bromo-thiophen-2-yl)-5-(4-trifluoromethyl-phenyl)-[1,2,4]-oxadiazole
CID 22147917
3-(4-Bromo-2-fluorophenyl)-5-thiophen-2-yl-1,2,4-oxadiazole
CID 57582420
5-Methyl-3-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 59434162
2,2,2-trifluoro-1-[4-[(E)-2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethenyl]phenyl]ethanone
CID 89226165
3-[4-[(3-Methylthiophen-2-yl)methyl]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 139328680
3-(4-Bromophenyl)-5-(thiophen-2-yl)-1,2,4-oxadiazole
CID 747452
3-Phenyl-5-[(2-thiophen-2-yl)ethenyl]-1,2,4-oxadiazole
CID 164576172
3-[3,5-Bis(trifluoromethyl)phenyl]-5-[2-(3-methylthiophen-2-yl)ethenyl]-1,2,4-oxadiazole
CID 2807970

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 127040856) is 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1ccc(-c2noc(/C=C/c3ccc(Br)s3)n2)cc1.
What is the InChIKey of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is SLTYMKHXEIEBRC-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H8BrF3N2OS/c16-12-7-5-11(23-12)6-8-13-20-14(21-22-13)9-1-3-10(4-2-9)15(17,18)19/h1-8H/b8-6+.
What are the key properties of 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 401.21 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 127040856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).