N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide

C26H28Cl2N6O2S — CID 164608756

About N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide

N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide (PubChem CID 164608756) has the molecular formula C26H28Cl2N6O2S and a molecular weight of 559.52 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide
• PubChem CID: 164608756
• Molecular Formula: C26H28Cl2N6O2S
• Molecular Weight: 559.52 g/mol
• Exact Mass: 558.14
• IUPAC Name: N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide
• SMILES: Cn1nc(Cc2nc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n[nH]2)c2ccccc2c1=O
• InChI: InChI=1S/C26H28Cl2N6O2S/c1-34-25(36)19-10-7-6-9-18(19)22(33-34)16-23-30-26(32-31-23)37-14-8-4-2-3-5-11-24(35)29-21-13-12-17(27)15-20(21)28/h6-7,9-10,12-13,15H,2-5,8,11,14,16H2,1H3,(H,29,35)(H,30,31,32)
• InChIKey: HIZARHQUDAMZGG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide?

The IUPAC name of N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide (CID 164608756) is N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide.

What is the SMILES notation for N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide?

The canonical SMILES for N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide is Cn1nc(Cc2nc(SCCCCCCCC(=O)Nc3ccc(Cl)cc3Cl)n[nH]2)c2ccccc2c1=O.

What is the InChIKey of N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide?

The InChIKey is HIZARHQUDAMZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O2S/c1-34-25(36)19-10-7-6-9-18(19)22(33-34)16-23-30-26(32-31-23)37-14-8-4-2-3-5-11-24(35)29-21-13-12-17(27)15-20(21)28/h6-7,9-10,12-13,15H,2-5,8,11,14,16H2,1H3,(H,29,35)(H,30,31,32).

What are the key properties of N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide?

N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide has a molecular weight of 559.52 g/mol, XLogP of 6.02, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-8-[[5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]octanamide is sourced from PubChem (CID 164608756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).