3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide

C25H19ClFN5O2 — CID 20880962

About 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide

3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 20880962) has the molecular formula C25H19ClFN5O2 and a molecular weight of 475.91 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 20880962
• Molecular Formula: C25H19ClFN5O2
• Molecular Weight: 475.91 g/mol
• Exact Mass: 475.12
• IUPAC Name: 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide
• SMILES: O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)Nc1ccc(F)cc1
• InChI: InChI=1S/C25H19ClFN5O2/c26-17-7-5-16(6-8-17)15-31-24(34)20-3-1-2-4-21(20)32-22(29-30-25(31)32)13-14-23(33)28-19-11-9-18(27)10-12-19/h1-12H,13-15H2,(H,28,33)
• InChIKey: GAITUSGGRIFUHA-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.91
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide (CID 20880962) is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide.

What is the SMILES notation for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide?

The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide is O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)Nc1ccc(F)cc1.

What is the InChIKey of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide?

The InChIKey is GAITUSGGRIFUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN5O2/c26-17-7-5-16(6-8-17)15-31-24(34)20-3-1-2-4-21(20)32-22(29-30-25(31)32)13-14-23(33)28-19-11-9-18(27)10-12-19/h1-12H,13-15H2,(H,28,33).

What are the key properties of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide?

3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 475.91 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 20880962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).