1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C22H14ClFN4O — CID 22516375

IUPAC1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H14ClFN4O/c23-16-5-3-4-15(12-16)20-25-26-22-27(13-14-8-10-17(24)11-9-14)21(29)18-6-1-2-7-19(18)28(20)22/h1-12H,13H2
InChIKeyXMCWYTYKJVAKRA-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.55
Rot. Bonds3

About 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22516375) has the molecular formula C22H14ClFN4O and a molecular weight of 404.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22516375
Molecular FormulaC22H14ClFN4O
Molecular Weight404.83 g/mol
Exact Mass404.08
IUPAC Name1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccc(F)cc1
InChIInChI=1S/C22H14ClFN4O/c23-16-5-3-4-15(12-16)20-25-26-22-27(13-14-8-10-17(24)11-9-14)21(29)18-6-1-2-7-19(18)28(20)22/h1-12H,13H2
InChIKeyXMCWYTYKJVAKRA-UHFFFAOYSA-N
XLogP4.55
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22516375) is 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccc(F)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is XMCWYTYKJVAKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O/c23-16-5-3-4-15(12-16)20-25-26-22-27(13-14-8-10-17(24)11-9-14)21(29)18-6-1-2-7-19(18)28(20)22/h1-12H,13H2.
What are the key properties of 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 404.83 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22516375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).