2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone

C22H15ClFN3O — CID 21332008

IUPAC2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(c1ccc(F)cc1)C(c1ccccc1)(c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C22H15ClFN3O/c23-19-10-8-18(9-11-19)22(27-15-25-14-26-27,17-4-2-1-3-5-17)21(28)16-6-12-20(24)13-7-16/h1-15H
InChIKeyBBFKYKLZKTVYTA-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.75
Rot. Bonds5

About 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone

2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 21332008) has the molecular formula C22H15ClFN3O and a molecular weight of 391.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID21332008
Molecular FormulaC22H15ClFN3O
Molecular Weight391.83 g/mol
Exact Mass391.09
IUPAC Name2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(c1ccc(F)cc1)C(c1ccccc1)(c1ccc(Cl)cc1)n1cncn1
InChIInChI=1S/C22H15ClFN3O/c23-19-10-8-18(9-11-19)22(27-15-25-14-26-27,17-4-2-1-3-5-17)21(28)16-6-12-20(24)13-7-16/h1-15H
InChIKeyBBFKYKLZKTVYTA-UHFFFAOYSA-N
XLogP4.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone (CID 21332008) is 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone is O=C(c1ccc(F)cc1)C(c1ccccc1)(c1ccc(Cl)cc1)n1cncn1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is BBFKYKLZKTVYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O/c23-19-10-8-18(9-11-19)22(27-15-25-14-26-27,17-4-2-1-3-5-17)21(28)16-6-12-20(24)13-7-16/h1-15H.
What are the key properties of 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 391.83 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(4-fluorophenyl)-2-phenyl-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 21332008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).