5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole

C16H11BrN4O — CID 90326288

IUPAC5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCC(Br)c1nc(-c2ccc(C#Cc3ccccn3)cn2)no1
InChIInChI=1S/C16H11BrN4O/c1-11(17)16-20-15(21-22-16)14-8-6-12(10-19-14)5-7-13-4-2-3-9-18-13/h2-4,6,8-11H,1H3
InChIKeyYTLDKRXIKQSFOB-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.38
Rot. Bonds2

About 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole

5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole (PubChem CID 90326288) has the molecular formula C16H11BrN4O and a molecular weight of 355.20 g/mol. Its IUPAC name is 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
PubChem CID90326288
Molecular FormulaC16H11BrN4O
Molecular Weight355.20 g/mol
Exact Mass354.01
IUPAC Name5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
SMILESCC(Br)c1nc(-c2ccc(C#Cc3ccccn3)cn2)no1
InChIInChI=1S/C16H11BrN4O/c1-11(17)16-20-15(21-22-16)14-8-6-12(10-19-14)5-7-13-4-2-3-9-18-13/h2-4,6,8-11H,1H3
InChIKeyYTLDKRXIKQSFOB-UHFFFAOYSA-N
XLogP3.38
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole 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

5-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 90315596
5-[(2R)-4,4-difluoropyrrolidin-2-yl]-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole
CID 90327676
2-methyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43096854
3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pentan-2-ol
CID 63345401
N-[1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 71062676
1-azabicyclo[2.2.1]heptane-2-carboxylic acid;bis(5-(1-azabicyclo[2.2.1]heptan-2-yl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole);methyl 1-azabicyclo[2.2.1]heptane-2-carboxylate
CID 161196653
3-[4-(2-pyridin-2-ylethynyl)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136836017
4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pentanenitrile
CID 106523647
3-methyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43099782
2-[2-(4-iodophenyl)ethynyl]pyridine
CID 125483767
2,2-dimethyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)propan-1-amine
CID 43470366
1-[3-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]propylcarbamic acid
CID 71062630

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole (CID 90326288) is 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole is CC(Br)c1nc(-c2ccc(C#Cc3ccccn3)cn2)no1.
What is the InChIKey of 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
The InChIKey is YTLDKRXIKQSFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O/c1-11(17)16-20-15(21-22-16)14-8-6-12(10-19-14)5-7-13-4-2-3-9-18-13/h2-4,6,8-11H,1H3.
What are the key properties of 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole?
5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 355.20 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-3-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 90326288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).