2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide

C24H23N5O3S — CID 4828677

About 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide

2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide (PubChem CID 4828677) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
• PubChem CID: 4828677
• Molecular Formula: C24H23N5O3S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.15
• IUPAC Name: 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
• SMILES: C=CCN(CC=C)C(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3ccccc3n12
• InChI: InChI=1S/C24H23N5O3S/c1-4-14-27(15-5-2)21(30)16-33-24-26-25-23-28(17-10-12-18(32-3)13-11-17)22(31)19-8-6-7-9-20(19)29(23)24/h4-13H,1-2,14-16H2,3H3
• InChIKey: YYCYNQMRTOFWEM-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 81.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?

The IUPAC name of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide (CID 4828677) is 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide.

What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?

The canonical SMILES for 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3ccccc3n12.

What is the InChIKey of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?

The InChIKey is YYCYNQMRTOFWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-4-14-27(15-5-2)21(30)16-33-24-26-25-23-28(17-10-12-18(32-3)13-11-17)22(31)19-8-6-7-9-20(19)29(23)24/h4-13H,1-2,14-16H2,3H3.

What are the key properties of 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?

2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 461.55 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 4828677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).