1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C21H18F2N4O3S — CID 2493537

About 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 2493537) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

• Compound Name: 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• PubChem CID: 2493537
• Molecular Formula: C21H18F2N4O3S
• Molecular Weight: 444.46 g/mol
• Exact Mass: 444.11
• IUPAC Name: 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
• SMILES: CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(OC(F)F)cc3)nnc12
• InChI: InChI=1S/C21H18F2N4O3S/c1-2-11-26-18(29)15-5-3-4-6-16(15)27-20(26)24-25-21(27)31-12-17(28)13-7-9-14(10-8-13)30-19(22)23/h3-10,19H,2,11-12H2,1H3
• InChIKey: LHJBLXOZCJZTJW-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 78.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.46
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 2493537) is 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(OC(F)F)cc3)nnc12.

What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

The InChIKey is LHJBLXOZCJZTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-2-11-26-18(29)15-5-3-4-6-16(15)27-20(26)24-25-21(27)31-12-17(28)13-7-9-14(10-8-13)30-19(22)23/h3-10,19H,2,11-12H2,1H3.

What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one?

1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 444.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]sulfanyl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 2493537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).