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

C13H9N5O — CID 106526530

IUPAC4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCn1cncc1-c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C13H9N5O/c1-18-8-15-7-11(18)12-16-13(19-17-12)10-4-2-9(6-14)3-5-10/h2-5,7-8H,1H3
InChIKeyBLTBNJKFTQMVEL-UHFFFAOYSA-N
MW251.25 g/mol
LogP2.01
Rot. Bonds2

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

4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106526530) has the molecular formula C13H9N5O and a molecular weight of 251.25 g/mol. Its IUPAC name is 4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106526530
Molecular FormulaC13H9N5O
Molecular Weight251.25 g/mol
Exact Mass251.08
IUPAC Name4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESCn1cncc1-c1noc(-c2ccc(C#N)cc2)n1
InChIInChI=1S/C13H9N5O/c1-18-8-15-7-11(18)12-16-13(19-17-12)10-4-2-9(6-14)3-5-10/h2-5,7-8H,1H3
InChIKeyBLTBNJKFTQMVEL-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

3-methyl-4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526519
4-[3-(5-bromo-3-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676829
4-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526811
4-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677046
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 104656617
4-[3-(4-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106527061
4-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104704173
5-fluoro-2-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 82895537
4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103655221
5-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 82896370
4-[3-(2-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526858
4-[3-(1-hydroxyethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 102660571

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106526530) is 4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is Cn1cncc1-c1noc(-c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is BLTBNJKFTQMVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O/c1-18-8-15-7-11(18)12-16-13(19-17-12)10-4-2-9(6-14)3-5-10/h2-5,7-8H,1H3.
What are the key properties of 4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
4-[3-(3-methylimidazol-4-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 4-[3-(3-methylimidazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106526530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).