4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile

C14H8BrN3OS — CID 103827462

IUPAC4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C14H8BrN3OS/c1-8-4-9(6-16)2-3-11(8)14-17-13(18-19-14)12-5-10(15)7-20-12/h2-5,7H,1H3
InChIKeyGOLVGHCBIHUPQO-UHFFFAOYSA-N
MW346.21 g/mol
LogP4.41
Rot. Bonds2

About 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile

4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile (PubChem CID 103827462) has the molecular formula C14H8BrN3OS and a molecular weight of 346.21 g/mol. Its IUPAC name is 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
PubChem CID103827462
Molecular FormulaC14H8BrN3OS
Molecular Weight346.21 g/mol
Exact Mass344.96
IUPAC Name4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1-c1nc(-c2cc(Br)cs2)no1
InChIInChI=1S/C14H8BrN3OS/c1-8-4-9(6-16)2-3-11(8)14-17-13(18-19-14)12-5-10(15)7-20-12/h2-5,7H,1H3
InChIKeyGOLVGHCBIHUPQO-UHFFFAOYSA-N
XLogP4.41
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[3-(1,3-thiazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106525960
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103827436
5-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 137015006
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-3-methylbenzonitrile
CID 103827449
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-fluorophenol
CID 136827589
3-methyl-4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526519
4-[3-(5-chloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 106526186
3-methyl-4-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677013
4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile
CID 103827457
3-(4-bromothiophen-2-yl)-5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1,2,4-oxadiazole
CID 104559114
3-methyl-4-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104693249
4-(4-bromothiophen-3-yl)-3-methylbenzonitrile
CID 67254694

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile?
The IUPAC name of 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile (CID 103827462) is 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile?
The canonical SMILES for 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1-c1nc(-c2cc(Br)cs2)no1.
What is the InChIKey of 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile?
The InChIKey is GOLVGHCBIHUPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3OS/c1-8-4-9(6-16)2-3-11(8)14-17-13(18-19-14)12-5-10(15)7-20-12/h2-5,7H,1H3.
What are the key properties of 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile?
4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile has a molecular weight of 346.21 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbenzonitrile is sourced from PubChem (CID 103827462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).