4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one

C23H12ClFN6O2 — CID 57377323

IUPAC4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2nnc(C#Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)cc[nH]1
InChIInChI=1S/C23H12ClFN6O2/c24-17-3-1-2-4-18(17)31-19(27-29-22(31)14-5-7-16(25)8-6-14)9-10-21-28-30-23(33-21)15-11-12-26-20(32)13-15/h1-8,11-13H,(H,26,32)
InChIKeyQGBIEIJMMJNRAX-UHFFFAOYSA-N
MW458.84 g/mol
LogP3.86
Rot. Bonds3

About 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one

4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one (PubChem CID 57377323) has the molecular formula C23H12ClFN6O2 and a molecular weight of 458.84 g/mol. Its IUPAC name is 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
PubChem CID57377323
Molecular FormulaC23H12ClFN6O2
Molecular Weight458.84 g/mol
Exact Mass458.07
IUPAC Name4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
SMILESO=c1cc(-c2nnc(C#Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)cc[nH]1
InChIInChI=1S/C23H12ClFN6O2/c24-17-3-1-2-4-18(17)31-19(27-29-22(31)14-5-7-16(25)8-6-14)9-10-21-28-30-23(33-21)15-11-12-26-20(32)13-15/h1-8,11-13H,(H,26,32)
InChIKeyQGBIEIJMMJNRAX-UHFFFAOYSA-N
XLogP3.86
TPSA102.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one (CID 57377323) is 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one is O=c1cc(-c2nnc(C#Cc3nnc(-c4ccc(F)cc4)n3-c3ccccc3Cl)o2)cc[nH]1.
What is the InChIKey of 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one?
The InChIKey is QGBIEIJMMJNRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClFN6O2/c24-17-3-1-2-4-18(17)31-19(27-29-22(31)14-5-7-16(25)8-6-14)9-10-21-28-30-23(33-21)15-11-12-26-20(32)13-15/h1-8,11-13H,(H,26,32).
What are the key properties of 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one?
4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one has a molecular weight of 458.84 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethynyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 57377323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).