8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline

C25H21N5O5S — CID 46253837

About 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline

8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 46253837) has the molecular formula C25H21N5O5S and a molecular weight of 503.54 g/mol. Its IUPAC name is 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

• Compound Name: 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
• PubChem CID: 46253837
• Molecular Formula: C25H21N5O5S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.13
• IUPAC Name: 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline
• SMILES: COc1cccc(CSc2nc3cc(OC)c(OC)cc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn23)c1
• InChI: InChI=1S/C25H21N5O5S/c1-33-18-6-4-5-15(11-18)14-36-25-26-20-13-22(35-3)21(34-2)12-19(20)24-27-23(28-29(24)25)16-7-9-17(10-8-16)30(31)32/h4-13H,14H2,1-3H3
• InChIKey: PRBLNDFFPHHVJW-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 113.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
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 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

The IUPAC name of 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline (CID 46253837) is 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline.

What is the SMILES notation for 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

The canonical SMILES for 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline is COc1cccc(CSc2nc3cc(OC)c(OC)cc3c3nc(-c4ccc([N+](=O)[O-])cc4)nn23)c1.

What is the InChIKey of 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

The InChIKey is PRBLNDFFPHHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5S/c1-33-18-6-4-5-15(11-18)14-36-25-26-20-13-22(35-3)21(34-2)12-19(20)24-27-23(28-29(24)25)16-7-9-17(10-8-16)30(31)32/h4-13H,14H2,1-3H3.

What are the key properties of 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline?

8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 503.54 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8,9-dimethoxy-5-[(3-methoxyphenyl)methylsulfanyl]-2-(4-nitrophenyl)-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 46253837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).