4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole

C17H12FN3O — CID 142776942

IUPAC4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole
SMILESFc1ccc(-c2nnoc2CCC#Cc2ccccn2)cc1
InChIInChI=1S/C17H12FN3O/c18-14-10-8-13(9-11-14)17-16(22-21-20-17)7-2-1-5-15-6-3-4-12-19-15/h3-4,6,8-12H,2,7H2
InChIKeyAETNJDCPUPEIJB-UHFFFAOYSA-N
MW293.30 g/mol
LogP3.26
Rot. Bonds3

About 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole

4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole (PubChem CID 142776942) has the molecular formula C17H12FN3O and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole
PubChem CID142776942
Molecular FormulaC17H12FN3O
Molecular Weight293.30 g/mol
Exact Mass293.10
IUPAC Name4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole
SMILESFc1ccc(-c2nnoc2CCC#Cc2ccccn2)cc1
InChIInChI=1S/C17H12FN3O/c18-14-10-8-13(9-11-14)17-16(22-21-20-17)7-2-1-5-15-6-3-4-12-19-15/h3-4,6,8-12H,2,7H2
InChIKeyAETNJDCPUPEIJB-UHFFFAOYSA-N
XLogP3.26
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole (CID 142776942) is 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole is Fc1ccc(-c2nnoc2CCC#Cc2ccccn2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole?
The InChIKey is AETNJDCPUPEIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O/c18-14-10-8-13(9-11-14)17-16(22-21-20-17)7-2-1-5-15-6-3-4-12-19-15/h3-4,6,8-12H,2,7H2.
What are the key properties of 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole?
4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole has a molecular weight of 293.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-pyridin-2-ylbut-3-ynyl)oxadiazole is sourced from PubChem (CID 142776942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).