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

C11H6N6O — CID 106526038

IUPAC3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3cn[nH]n3)no2)c1
InChIInChI=1S/C11H6N6O/c12-5-7-2-1-3-8(4-7)11-14-10(16-18-11)9-6-13-17-15-9/h1-4,6H,(H,13,15,17)
InChIKeyUDZWHAULMGSKGT-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.39
Rot. Bonds2

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

3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 106526038) has the molecular formula C11H6N6O and a molecular weight of 238.21 g/mol. Its IUPAC name is 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID106526038
Molecular FormulaC11H6N6O
Molecular Weight238.21 g/mol
Exact Mass238.06
IUPAC Name3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc(-c3cn[nH]n3)no2)c1
InChIInChI=1S/C11H6N6O/c12-5-7-2-1-3-8(4-7)11-14-10(16-18-11)9-6-13-17-15-9/h1-4,6H,(H,13,15,17)
InChIKeyUDZWHAULMGSKGT-UHFFFAOYSA-N
XLogP1.39
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3,5-dichloro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 106523489
ethane;3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 91230916
4-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904488
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 113233875
3-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677257
5-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 107706857
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-(1-methylimidazol-2-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104677191
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-(pyridin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676718
3-[3-(2-aminopropyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 55101582

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 106526038) is 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3cn[nH]n3)no2)c1.
What is the InChIKey of 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is UDZWHAULMGSKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N6O/c12-5-7-2-1-3-8(4-7)11-14-10(16-18-11)9-6-13-17-15-9/h1-4,6H,(H,13,15,17).
What are the key properties of 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 238.21 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2H-triazol-4-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 106526038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).