5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole

C12H8ClFN2O — CID 121002827

IUPAC5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
SMILESC#CCCc1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H8ClFN2O/c1-2-3-4-11-15-12(16-17-11)9-6-5-8(14)7-10(9)13/h1,5-7H,3-4H2
InChIKeyHZSPPBNSXVAKTQ-UHFFFAOYSA-N
MW250.66 g/mol
LogP3.09
Rot. Bonds3

About 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole

5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 121002827) has the molecular formula C12H8ClFN2O and a molecular weight of 250.66 g/mol. Its IUPAC name is 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID121002827
Molecular FormulaC12H8ClFN2O
Molecular Weight250.66 g/mol
Exact Mass250.03
IUPAC Name5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
SMILESC#CCCc1nc(-c2ccc(F)cc2Cl)no1
InChIInChI=1S/C12H8ClFN2O/c1-2-3-4-11-15-12(16-17-11)9-6-5-8(14)7-10(9)13/h1,5-7H,3-4H2
InChIKeyHZSPPBNSXVAKTQ-UHFFFAOYSA-N
XLogP3.09
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.66
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-4-fluorophenyl)-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 62945973
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62944820
4-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845942
5-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82847241
4-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 63350438
5-chloro-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole
CID 62944891
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63349225
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N,3,3-trimethylbutan-2-amine
CID 63350302
N-[[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyethanamine
CID 63757774
1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63350300
3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-quinolin-3-ylpropanamide
CID 44578053
1-[(2R)-1-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-yl]piperidin-2-one
CID 99838308

Frequently Asked Questions

What is the IUPAC name of 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole (CID 121002827) is 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole is C#CCCc1nc(-c2ccc(F)cc2Cl)no1.
What is the InChIKey of 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is HZSPPBNSXVAKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN2O/c1-2-3-4-11-15-12(16-17-11)9-6-5-8(14)7-10(9)13/h1,5-7H,3-4H2.
What are the key properties of 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole?
5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 250.66 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-ynyl-3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 121002827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).