5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile

C11H5BrN4OS — CID 137015006

IUPAC5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(-c2nc(-c3cc(Br)cs3)no2)c1
InChIInChI=1S/C11H5BrN4OS/c12-7-2-9(18-5-7)10-15-11(17-16-10)8-1-6(3-13)4-14-8/h1-2,4-5,14H
InChIKeyXELJWPKGEUWPHG-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.43
Rot. Bonds2

About 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile

5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (PubChem CID 137015006) has the molecular formula C11H5BrN4OS and a molecular weight of 321.16 g/mol. Its IUPAC name is 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
PubChem CID137015006
Molecular FormulaC11H5BrN4OS
Molecular Weight321.16 g/mol
Exact Mass319.94
IUPAC Name5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
SMILESN#Cc1c[nH]c(-c2nc(-c3cc(Br)cs3)no2)c1
InChIInChI=1S/C11H5BrN4OS/c12-7-2-9(18-5-7)10-15-11(17-16-10)8-1-6(3-13)4-14-8/h1-2,4-5,14H
InChIKeyXELJWPKGEUWPHG-UHFFFAOYSA-N
XLogP3.43
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827462
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1H-pyrrole-3-carbonitrile
CID 137015001
5-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770720
5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908028
5-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908918
5-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136955791
5-(azetidin-3-yl)-3-(4-bromothiophen-2-yl)-1,2,4-oxadiazole
CID 79316729
3-(4-bromothiophen-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559114
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106525506
2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3,6-dichloroaniline
CID 107050811
5-[3-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136770765
5-[3-[(6-methoxy-3-pyridinyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136701122

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile (CID 137015006) is 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is N#Cc1c[nH]c(-c2nc(-c3cc(Br)cs3)no2)c1.
What is the InChIKey of 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
The InChIKey is XELJWPKGEUWPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN4OS/c12-7-2-9(18-5-7)10-15-11(17-16-10)8-1-6(3-13)4-14-8/h1-2,4-5,14H.
What are the key properties of 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile?
5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile has a molecular weight of 321.16 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 137015006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).