3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide

C24H25FN6O3S — CID 50837105

About 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide

3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide (PubChem CID 50837105) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
• PubChem CID: 50837105
• Molecular Formula: C24H25FN6O3S
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.17
• IUPAC Name: 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12
• InChI: InChI=1S/C24H25FN6O3S/c1-15(2)13-26-20(32)11-12-30-22(34)16-7-3-6-10-19(16)31-23(30)28-29-24(31)35-14-21(33)27-18-9-5-4-8-17(18)25/h3-10,15H,11-14H2,1-2H3,(H,26,32)(H,27,33)
• InChIKey: DBWSLKLTMGCPBM-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 110.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

The IUPAC name of 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide (CID 50837105) is 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12.

What is the InChIKey of 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

The InChIKey is DBWSLKLTMGCPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-15(2)13-26-20(32)11-12-30-22(34)16-7-3-6-10-19(16)31-23(30)28-29-24(31)35-14-21(33)27-18-9-5-4-8-17(18)25/h3-10,15H,11-14H2,1-2H3,(H,26,32)(H,27,33).

What are the key properties of 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide?

3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 496.57 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 50837105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).