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

C25H21ClN6O2 — CID 16832838

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

3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 16832838) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 16832838
• Molecular Formula: C25H21ClN6O2
• Molecular Weight: 472.94 g/mol
• Exact Mass: 472.14
• IUPAC Name: 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
• SMILES: O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCc1cccnc1
• InChI: InChI=1S/C25H21ClN6O2/c26-19-9-7-17(8-10-19)16-31-24(34)20-5-1-2-6-21(20)32-22(29-30-25(31)32)11-12-23(33)28-15-18-4-3-13-27-14-18/h1-10,13-14H,11-12,15-16H2,(H,28,33)
• InChIKey: BOWMZIAIWKVRJF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 94.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.94
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 16832838) is 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for 3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide is O=C(CCc1nnc2n(Cc3ccc(Cl)cc3)c(=O)c3ccccc3n12)NCc1cccnc1.

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

The InChIKey is BOWMZIAIWKVRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c26-19-9-7-17(8-10-19)16-31-24(34)20-5-1-2-6-21(20)32-22(29-30-25(31)32)11-12-23(33)28-15-18-4-3-13-27-14-18/h1-10,13-14H,11-12,15-16H2,(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-(pyridin-3-ylmethyl)propanamide?

3-[4-[(4-chlorophenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 472.94 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 16832838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).