4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide

C22H19F2N5O4S — CID 46689341

About 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide

4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide (PubChem CID 46689341) has the molecular formula C22H19F2N5O4S and a molecular weight of 487.49 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide
• PubChem CID: 46689341
• Molecular Formula: C22H19F2N5O4S
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.11
• IUPAC Name: 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide
• SMILES: CCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)nnc12
• InChI: InChI=1S/C22H19F2N5O4S/c1-2-11-28-19(32)15-5-3-4-6-16(15)29-21(28)26-27-22(29)34-12-17(30)25-18(31)13-7-9-14(10-8-13)33-20(23)24/h3-10,20H,2,11-12H2,1H3,(H,25,30,31)
• InChIKey: FJKZNOMGEZBQET-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide (CID 46689341) is 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide is CCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)c3ccc(OC(F)F)cc3)nnc12.

What is the InChIKey of 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide?

The InChIKey is FJKZNOMGEZBQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O4S/c1-2-11-28-19(32)15-5-3-4-6-16(15)29-21(28)26-27-22(29)34-12-17(30)25-18(31)13-7-9-14(10-8-13)33-20(23)24/h3-10,20H,2,11-12H2,1H3,(H,25,30,31).

What are the key properties of 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide?

4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide has a molecular weight of 487.49 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 46689341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).