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

C22H15ClN4O — CID 7125865

IUPAC4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccccc1
InChIInChI=1S/C22H15ClN4O/c23-17-10-6-9-16(13-17)20-24-25-22-26(14-15-7-2-1-3-8-15)21(28)18-11-4-5-12-19(18)27(20)22/h1-13H,14H2
InChIKeyAJGGHJDEMDXYEJ-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.41
Rot. Bonds3

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

4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 7125865) has the molecular formula C22H15ClN4O and a molecular weight of 386.84 g/mol. Its IUPAC name is 4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID7125865
Molecular FormulaC22H15ClN4O
Molecular Weight386.84 g/mol
Exact Mass386.09
IUPAC Name4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccccc1
InChIInChI=1S/C22H15ClN4O/c23-17-10-6-9-16(13-17)20-24-25-22-26(14-15-7-2-1-3-8-15)21(28)18-11-4-5-12-19(18)27(20)22/h1-13H,14H2
InChIKeyAJGGHJDEMDXYEJ-UHFFFAOYSA-N
XLogP4.41
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 7125865) is 4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(-c3cccc(Cl)c3)nnc2n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is AJGGHJDEMDXYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O/c23-17-10-6-9-16(13-17)20-24-25-22-26(14-15-7-2-1-3-8-15)21(28)18-11-4-5-12-19(18)27(20)22/h1-13H,14H2.
What are the key properties of 4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 386.84 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 7125865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).