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

C23H22Cl2N6O2S — CID 118540677

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

N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide (PubChem CID 118540677) has the molecular formula C23H22Cl2N6O2S and a molecular weight of 517.44 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
• PubChem CID: 118540677
• Molecular Formula: C23H22Cl2N6O2S
• Molecular Weight: 517.44 g/mol
• Exact Mass: 516.09
• IUPAC Name: N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide
• SMILES: Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCC(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H22Cl2N6O2S/c1-30-20(13-19-15-6-3-4-7-16(15)22(33)31(2)29-19)27-28-23(30)34-11-5-8-21(32)26-18-10-9-14(24)12-17(18)25/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,26,32)
• InChIKey: CIHLAUODLQUEMZ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.44
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide?

The IUPAC name of N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide (CID 118540677) is N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide.

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

The canonical SMILES for N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide is Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCC(=O)Nc1ccc(Cl)cc1Cl.

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

The InChIKey is CIHLAUODLQUEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O2S/c1-30-20(13-19-15-6-3-4-7-16(15)22(33)31(2)29-19)27-28-23(30)34-11-5-8-21(32)26-18-10-9-14(24)12-17(18)25/h3-4,6-7,9-10,12H,5,8,11,13H2,1-2H3,(H,26,32).

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

N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide has a molecular weight of 517.44 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-4-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]butanamide is sourced from PubChem (CID 118540677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).