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

C21H13ClN4O — CID 42597297

IUPAC1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccccc3Cl)nnc2n1-c1ccccc1
InChIInChI=1S/C21H13ClN4O/c22-17-12-6-4-10-15(17)19-23-24-21-25(14-8-2-1-3-9-14)20(27)16-11-5-7-13-18(16)26(19)21/h1-13H
InChIKeyLAIYSKBJRRNKNK-UHFFFAOYSA-N
MW372.82 g/mol
LogP4.35
Rot. Bonds2

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

1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 42597297) has the molecular formula C21H13ClN4O and a molecular weight of 372.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID42597297
Molecular FormulaC21H13ClN4O
Molecular Weight372.82 g/mol
Exact Mass372.08
IUPAC Name1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESO=c1c2ccccc2n2c(-c3ccccc3Cl)nnc2n1-c1ccccc1
InChIInChI=1S/C21H13ClN4O/c22-17-12-6-4-10-15(17)19-23-24-21-25(14-8-2-1-3-9-14)20(27)16-11-5-7-13-18(16)26(19)21/h1-13H
InChIKeyLAIYSKBJRRNKNK-UHFFFAOYSA-N
XLogP4.35
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 42597297) is 1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is O=c1c2ccccc2n2c(-c3ccccc3Cl)nnc2n1-c1ccccc1.
What is the InChIKey of 1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is LAIYSKBJRRNKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O/c22-17-12-6-4-10-15(17)19-23-24-21-25(14-8-2-1-3-9-14)20(27)16-11-5-7-13-18(16)26(19)21/h1-13H.
What are the key properties of 1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 372.82 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 42597297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).