3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole

C12H11BrN4OS — CID 71876872

IUPAC3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1cnn(CCc2nc(-c3cc(Br)cs3)no2)c1
InChIInChI=1S/C12H11BrN4OS/c1-8-5-14-17(6-8)3-2-11-15-12(16-18-11)10-4-9(13)7-19-10/h4-7H,2-3H2,1H3
InChIKeyLOWAQBKKABWMBH-UHFFFAOYSA-N
MW339.22 g/mol
LogP3.31
Rot. Bonds4

About 3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole

3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole (PubChem CID 71876872) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole
PubChem CID71876872
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole
SMILESCc1cnn(CCc2nc(-c3cc(Br)cs3)no2)c1
InChIInChI=1S/C12H11BrN4OS/c1-8-5-14-17(6-8)3-2-11-15-12(16-18-11)10-4-9(13)7-19-10/h4-7H,2-3H2,1H3
InChIKeyLOWAQBKKABWMBH-UHFFFAOYSA-N
XLogP3.31
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 53.31
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-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole (CID 71876872) is 3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole is Cc1cnn(CCc2nc(-c3cc(Br)cs3)no2)c1.
What is the InChIKey of 3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
The InChIKey is LOWAQBKKABWMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-8-5-14-17(6-8)3-2-11-15-12(16-18-11)10-4-9(13)7-19-10/h4-7H,2-3H2,1H3.
What are the key properties of 3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole?
3-(4-bromothiophen-2-yl)-5-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole has a molecular weight of 339.22 g/mol, XLogP of 3.31, 4 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-[2-(4-methylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 71876872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).