3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole

C11H6BrF3N4OS — CID 155947135

IUPAC3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccn(Cc2nc(-c3cc(Br)cs3)no2)n1
InChIInChI=1S/C11H6BrF3N4OS/c12-6-3-7(21-5-6)10-16-9(20-18-10)4-19-2-1-8(17-19)11(13,14)15/h1-3,5H,4H2
InChIKeyIYRZBXNHUZGFBZ-UHFFFAOYSA-N
MW379.16 g/mol
LogP3.82
Rot. Bonds3

About 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole

3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 155947135) has the molecular formula C11H6BrF3N4OS and a molecular weight of 379.16 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID155947135
Molecular FormulaC11H6BrF3N4OS
Molecular Weight379.16 g/mol
Exact Mass377.94
IUPAC Name3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1ccn(Cc2nc(-c3cc(Br)cs3)no2)n1
InChIInChI=1S/C11H6BrF3N4OS/c12-6-3-7(21-5-6)10-16-9(20-18-10)4-19-2-1-8(17-19)11(13,14)15/h1-3,5H,4H2
InChIKeyIYRZBXNHUZGFBZ-UHFFFAOYSA-N
XLogP3.82
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole (CID 155947135) is 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole is FC(F)(F)c1ccn(Cc2nc(-c3cc(Br)cs3)no2)n1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is IYRZBXNHUZGFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N4OS/c12-6-3-7(21-5-6)10-16-9(20-18-10)4-19-2-1-8(17-19)11(13,14)15/h1-3,5H,4H2.
What are the key properties of 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole?
3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 379.16 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromothiophen-2-yl)-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155947135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).