7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C23H16N6O2S2 — CID 16515936

About 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 16515936) has the molecular formula C23H16N6O2S2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 16515936
• Molecular Formula: C23H16N6O2S2
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.08
• IUPAC Name: 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: O=c1c2ccccc2n2c(SCc3cc(=O)n4ccsc4n3)nnc2n1Cc1ccccc1
• InChI: InChI=1S/C23H16N6O2S2/c30-19-12-16(24-22-27(19)10-11-32-22)14-33-23-26-25-21-28(13-15-6-2-1-3-7-15)20(31)17-8-4-5-9-18(17)29(21)23/h1-12H,13-14H2
• InChIKey: KMWADTMHWMDKBT-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 86.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 16515936) is 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1c2ccccc2n2c(SCc3cc(=O)n4ccsc4n3)nnc2n1Cc1ccccc1.

What is the InChIKey of 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is KMWADTMHWMDKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O2S2/c30-19-12-16(24-22-27(19)10-11-32-22)14-33-23-26-25-21-28(13-15-6-2-1-3-7-15)20(31)17-8-4-5-9-18(17)29(21)23/h1-12H,13-14H2.

What are the key properties of 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 472.56 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-benzyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 16515936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).