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

C23H18N4O — CID 22516321

IUPAC4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-c2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C23H18N4O/c1-16-11-13-18(14-12-16)21-24-25-23-26(15-17-7-3-2-4-8-17)22(28)19-9-5-6-10-20(19)27(21)23/h2-14H,15H2,1H3
InChIKeyPYLADQZJAQBJLM-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.07
Rot. Bonds3

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

4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 22516321) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID22516321
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC Name4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-c2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1
InChIInChI=1S/C23H18N4O/c1-16-11-13-18(14-12-16)21-24-25-23-26(15-17-7-3-2-4-8-17)22(28)19-9-5-6-10-20(19)27(21)23/h2-14H,15H2,1H3
InChIKeyPYLADQZJAQBJLM-UHFFFAOYSA-N
XLogP4.07
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 22516321) is 4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(-c2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)cc1.
What is the InChIKey of 4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is PYLADQZJAQBJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c1-16-11-13-18(14-12-16)21-24-25-23-26(15-17-7-3-2-4-8-17)22(28)19-9-5-6-10-20(19)27(21)23/h2-14H,15H2,1H3.
What are the key properties of 4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 366.42 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 22516321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).