N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide

C26H31N5O3 — CID 20881235

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

N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20881235) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 20881235
• Molecular Formula: C26H31N5O3
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.24
• IUPAC Name: N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: Cc1ccc(CNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1
• InChI: InChI=1S/C26H31N5O3/c1-18(2)34-16-6-15-30-25(33)21-7-4-5-8-22(21)31-23(28-29-26(30)31)13-14-24(32)27-17-20-11-9-19(3)10-12-20/h4-5,7-12,18H,6,13-17H2,1-3H3,(H,27,32)
• InChIKey: AGLQWGPETKDTTM-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20881235) is N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

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

The canonical SMILES for N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is Cc1ccc(CNC(=O)CCc2nnc3n(CCCOC(C)C)c(=O)c4ccccc4n23)cc1.

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

The InChIKey is AGLQWGPETKDTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-18(2)34-16-6-15-30-25(33)21-7-4-5-8-22(21)31-23(28-29-26(30)31)13-14-24(32)27-17-20-11-9-19(3)10-12-20/h4-5,7-12,18H,6,13-17H2,1-3H3,(H,27,32).

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

N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 461.57 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-3-[5-oxo-4-(3-propan-2-yloxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20881235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).