4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C25H20N4O2S — CID 4825097

About 4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 4825097) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 4825097
• Molecular Formula: C25H20N4O2S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.13
• IUPAC Name: 4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CC(Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)c1ccccc1
• InChI: InChI=1S/C25H20N4O2S/c1-17(22(30)19-12-6-3-7-13-19)32-25-27-26-24-28(16-18-10-4-2-5-11-18)23(31)20-14-8-9-15-21(20)29(24)25/h2-15,17H,16H2,1H3
• InChIKey: HBZFIRZANYQQGQ-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 69.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 4825097) is 4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

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

The canonical SMILES for 4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CC(Sc1nnc2n(Cc3ccccc3)c(=O)c3ccccc3n12)C(=O)c1ccccc1.

What is the InChIKey of 4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is HBZFIRZANYQQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-17(22(30)19-12-6-3-7-13-19)32-25-27-26-24-28(16-18-10-4-2-5-11-18)23(31)20-14-8-9-15-21(20)29(24)25/h2-15,17H,16H2,1H3.

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

4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 440.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-(1-oxo-1-phenylpropan-2-yl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 4825097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).