4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C23H21N5O2S — CID 167824538

About 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 167824538) has the molecular formula C23H21N5O2S and a molecular weight of 431.52 g/mol. Its IUPAC name is 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 167824538
• Molecular Formula: C23H21N5O2S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.14
• IUPAC Name: 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CC(C)c1cnc(CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)o1
• InChI: InChI=1S/C23H21N5O2S/c1-15(2)19-12-24-20(30-19)14-31-23-26-25-22-27(13-16-8-4-3-5-9-16)21(29)17-10-6-7-11-18(17)28(22)23/h3-12,15H,13-14H2,1-2H3
• InChIKey: DWURIULJFQQVNN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 78.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 167824538) is 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(C)c1cnc(CSc2nnc3n(Cc4ccccc4)c(=O)c4ccccc4n23)o1.

What is the InChIKey of 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is DWURIULJFQQVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S/c1-15(2)19-12-24-20(30-19)14-31-23-26-25-22-27(13-16-8-4-3-5-9-16)21(29)17-10-6-7-11-18(17)28(22)23/h3-12,15H,13-14H2,1-2H3.

What are the key properties of 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 431.52 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-[(5-propan-2-yl-1,3-oxazol-2-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 167824538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).