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

C10H4Cl3N3O — CID 156506824

IUPAC3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2noc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C10H4Cl3N3O/c11-10(12,13)9-15-8(16-17-9)7-3-1-2-6(4-7)5-14/h1-4H
InChIKeyGAZIOCNXWJTTCW-UHFFFAOYSA-N
MW288.52 g/mol
LogP3.43
Rot. Bonds1

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

3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile (PubChem CID 156506824) has the molecular formula C10H4Cl3N3O and a molecular weight of 288.52 g/mol. Its IUPAC name is 3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile
PubChem CID156506824
Molecular FormulaC10H4Cl3N3O
Molecular Weight288.52 g/mol
Exact Mass286.94
IUPAC Name3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2noc(C(Cl)(Cl)Cl)n2)c1
InChIInChI=1S/C10H4Cl3N3O/c11-10(12,13)9-15-8(16-17-9)7-3-1-2-6(4-7)5-14/h1-4H
InChIKeyGAZIOCNXWJTTCW-UHFFFAOYSA-N
XLogP3.43
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluorophenyl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 59651736
3-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106524717
3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoyl chloride
CID 59491870
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 113233875
3-(5-chloro-1,2-oxazol-3-yl)benzonitrile
CID 18612646
3-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 59556739
4-(3-chloropropanoyloxy)butyl 3-[3-(3-cyanophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 59491889
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106523489
3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106526038
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 176848065
3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774596

Frequently Asked Questions

What is the IUPAC name of 3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile?
The IUPAC name of 3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile (CID 156506824) is 3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile?
The canonical SMILES for 3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile is N#Cc1cccc(-c2noc(C(Cl)(Cl)Cl)n2)c1.
What is the InChIKey of 3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile?
The InChIKey is GAZIOCNXWJTTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl3N3O/c11-10(12,13)9-15-8(16-17-9)7-3-1-2-6(4-7)5-14/h1-4H.
What are the key properties of 3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile?
3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile has a molecular weight of 288.52 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trichloromethyl)-1,2,4-oxadiazol-3-yl]benzonitrile is sourced from PubChem (CID 156506824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).