2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

C16H10BrF3N2OS — CID 24521262

IUPAC2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(CSc2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C16H10BrF3N2OS/c17-13-7-3-11(4-8-13)14-21-22-15(23-14)24-9-10-1-5-12(6-2-10)16(18,19)20/h1-8H,9H2
InChIKeyJILLMFQCZAHVAO-UHFFFAOYSA-N
MW415.23 g/mol
LogP5.81
Rot. Bonds4

About 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole

2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 24521262) has the molecular formula C16H10BrF3N2OS and a molecular weight of 415.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
PubChem CID24521262
Molecular FormulaC16H10BrF3N2OS
Molecular Weight415.23 g/mol
Exact Mass413.96
IUPAC Name2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(CSc2nnc(-c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C16H10BrF3N2OS/c17-13-7-3-11(4-8-13)14-21-22-15(23-14)24-9-10-1-5-12(6-2-10)16(18,19)20/h1-8H,9H2
InChIKeyJILLMFQCZAHVAO-UHFFFAOYSA-N
XLogP5.81
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.23
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 55443484
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060788
2-(4-methoxyphenyl)-5-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 31768026
2-(4-tert-butylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1490571
2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 23035412
2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60524480
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole (CID 24521262) is 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(CSc2nnc(-c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is JILLMFQCZAHVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2OS/c17-13-7-3-11(4-8-13)14-21-22-15(23-14)24-9-10-1-5-12(6-2-10)16(18,19)20/h1-8H,9H2.
What are the key properties of 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 415.23 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 24521262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).