N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

C27H24N6O5S — CID 4099669

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (PubChem CID 4099669) has the molecular formula C27H24N6O5S and a molecular weight of 544.59 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
• PubChem CID: 4099669
• Molecular Formula: C27H24N6O5S
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
• SMILES: COc1ccc(CCNC(=O)CSc2nc3ccccc3c3nc(-c4cccc([N+](=O)[O-])c4)nn23)cc1OC
• InChI: InChI=1S/C27H24N6O5S/c1-37-22-11-10-17(14-23(22)38-2)12-13-28-24(34)16-39-27-29-21-9-4-3-8-20(21)26-30-25(31-32(26)27)18-6-5-7-19(15-18)33(35)36/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,34)
• InChIKey: DKACJTXPAYZTMY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 133.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide (CID 4099669) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is COc1ccc(CCNC(=O)CSc2nc3ccccc3c3nc(-c4cccc([N+](=O)[O-])c4)nn23)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?

The InChIKey is DKACJTXPAYZTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O5S/c1-37-22-11-10-17(14-23(22)38-2)12-13-28-24(34)16-39-27-29-21-9-4-3-8-20(21)26-30-25(31-32(26)27)18-6-5-7-19(15-18)33(35)36/h3-11,14-15H,12-13,16H2,1-2H3,(H,28,34).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide has a molecular weight of 544.59 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 4099669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).