3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C13H9N5O — CID 104677191

IUPAC3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCn1ccnc1-c1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C13H9N5O/c1-18-6-5-15-12(18)11-16-13(19-17-11)10-4-2-3-9(7-10)8-14/h2-7H,1H3
InChIKeyBIIUYQKACUMOCJ-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.01
Rot. Bonds2

About 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 104677191) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID104677191
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC Name3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCn1ccnc1-c1noc(-c2cccc(C#N)c2)n1
InChIInChI=1S/C13H9N5O/c1-18-6-5-15-12(18)11-16-13(19-17-11)10-4-2-3-9(7-10)8-14/h2-7H,1H3
InChIKeyBIIUYQKACUMOCJ-UHFFFAOYSA-N
XLogP2.01
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 91230916
N-[3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopropanesulfonamide
CID 167813381
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 113233875
3-[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]benzonitrile
CID 155910347
3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526038
3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106523489
3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677257
3-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 28871798
3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 113233905
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524717
3-[3-(3-ethylbenzotriazol-5-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 53172620
3-[3-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676718

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 104677191) is 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is Cn1ccnc1-c1noc(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is BIIUYQKACUMOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O/c1-18-6-5-15-12(18)11-16-13(19-17-11)10-4-2-3-9(7-10)8-14/h2-7H,1H3.
What are the key properties of 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 251.25 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 104677191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).