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

C28H26ClN5O2 — CID 20880908

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

N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (PubChem CID 20880908) has the molecular formula C28H26ClN5O2 and a molecular weight of 500.00 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• PubChem CID: 20880908
• Molecular Formula: C28H26ClN5O2
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.18
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide
• SMILES: Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCc4ccc(Cl)cc4)nnc23)cc1
• InChI: InChI=1S/C28H26ClN5O2/c1-19-6-8-21(9-7-19)18-33-27(36)23-4-2-3-5-24(23)34-25(31-32-28(33)34)14-15-26(35)30-17-16-20-10-12-22(29)13-11-20/h2-13H,14-18H2,1H3,(H,30,35)
• InChIKey: RBBSKSDWVSQLNC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide (CID 20880908) is N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide.

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

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is Cc1ccc(Cn2c(=O)c3ccccc3n3c(CCC(=O)NCCc4ccc(Cl)cc4)nnc23)cc1.

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

The InChIKey is RBBSKSDWVSQLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O2/c1-19-6-8-21(9-7-19)18-33-27(36)23-4-2-3-5-24(23)34-25(31-32-28(33)34)14-15-26(35)30-17-16-20-10-12-22(29)13-11-20/h2-13H,14-18H2,1H3,(H,30,35).

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

N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide has a molecular weight of 500.00 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-3-[4-[(4-methylphenyl)methyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]propanamide is sourced from PubChem (CID 20880908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).