1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

C25H19BrN4O3S — CID 20855850

About 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone

1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (PubChem CID 20855850) has the molecular formula C25H19BrN4O3S and a molecular weight of 535.42 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
• PubChem CID: 20855850
• Molecular Formula: C25H19BrN4O3S
• Molecular Weight: 535.42 g/mol
• Exact Mass: 534.04
• IUPAC Name: 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone
• SMILES: COc1cc2nc(SCC(=O)c3ccc(Br)cc3)n3nc(-c4ccccc4)nc3c2cc1OC
• InChI: InChI=1S/C25H19BrN4O3S/c1-32-21-12-18-19(13-22(21)33-2)27-25(34-14-20(31)15-8-10-17(26)11-9-15)30-24(18)28-23(29-30)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3
• InChIKey: WLCFHOQKSPUGQA-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 78.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.42
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?

The IUPAC name of 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone (CID 20855850) is 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?

The canonical SMILES for 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is COc1cc2nc(SCC(=O)c3ccc(Br)cc3)n3nc(-c4ccccc4)nc3c2cc1OC.

What is the InChIKey of 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?

The InChIKey is WLCFHOQKSPUGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN4O3S/c1-32-21-12-18-19(13-22(21)33-2)27-25(34-14-20(31)15-8-10-17(26)11-9-15)30-24(18)28-23(29-30)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3.

What are the key properties of 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone?

1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone has a molecular weight of 535.42 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]ethanone is sourced from PubChem (CID 20855850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).