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

C24H26ClN5O2 — CID 20881166

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

N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20881166) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 20881166
• Molecular Formula: C24H26ClN5O2
• Molecular Weight: 451.96 g/mol
• Exact Mass: 451.18
• IUPAC Name: N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccccc3Cl)nnc12
• InChI: InChI=1S/C24H26ClN5O2/c1-16(2)13-14-29-23(32)18-8-4-6-10-20(18)30-21(27-28-24(29)30)11-12-22(31)26-15-17-7-3-5-9-19(17)25/h3-10,16H,11-15H2,1-2H3,(H,26,31)
• InChIKey: ZIEHOSIJNZYJEY-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.96
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20881166) is N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is CC(C)CCn1c(=O)c2ccccc2n2c(CCC(=O)NCc3ccccc3Cl)nnc12.

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

The InChIKey is ZIEHOSIJNZYJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-16(2)13-14-29-23(32)18-8-4-6-10-20(18)30-21(27-28-24(29)30)11-12-22(31)26-15-17-7-3-5-9-19(17)25/h3-10,16H,11-15H2,1-2H3,(H,26,31).

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

N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 451.96 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-3-[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20881166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).