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

C25H20N4O3S — CID 15993638

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

2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone (PubChem CID 15993638) has the molecular formula C25H20N4O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone
• PubChem CID: 15993638
• Molecular Formula: C25H20N4O3S
• Molecular Weight: 456.53 g/mol
• Exact Mass: 456.13
• IUPAC Name: 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone
• SMILES: COc1cc2nc(SCC(=O)c3ccccc3)n3nc(-c4ccccc4)nc3c2cc1OC
• InChI: InChI=1S/C25H20N4O3S/c1-31-21-13-18-19(14-22(21)32-2)26-25(33-15-20(30)16-9-5-3-6-10-16)29-24(18)27-23(28-29)17-11-7-4-8-12-17/h3-14H,15H2,1-2H3
• InChIKey: PNNIIMOHJDVMTB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 78.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.53
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone (CID 15993638) is 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone.

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

The canonical SMILES for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone is COc1cc2nc(SCC(=O)c3ccccc3)n3nc(-c4ccccc4)nc3c2cc1OC.

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

The InChIKey is PNNIIMOHJDVMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3S/c1-31-21-13-18-19(14-22(21)32-2)26-25(33-15-20(30)16-9-5-3-6-10-16)29-24(18)27-23(28-29)17-11-7-4-8-12-17/h3-14H,15H2,1-2H3.

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

2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone has a molecular weight of 456.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8,9-dimethoxy-2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]-1-phenylethanone is sourced from PubChem (CID 15993638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).