N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide

C30H36Cl2N6O2S — CID 118540721

About N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide

N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide (PubChem CID 118540721) has the molecular formula C30H36Cl2N6O2S and a molecular weight of 615.63 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide
• PubChem CID: 118540721
• Molecular Formula: C30H36Cl2N6O2S
• Molecular Weight: 615.63 g/mol
• Exact Mass: 614.20
• IUPAC Name: N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide
• SMILES: Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H36Cl2N6O2S/c1-37-27(20-26-22-13-10-11-14-23(22)29(40)38(2)36-26)34-35-30(37)41-18-12-8-6-4-3-5-7-9-15-28(39)33-25-17-16-21(31)19-24(25)32/h10-11,13-14,16-17,19H,3-9,12,15,18,20H2,1-2H3,(H,33,39)
• InChIKey: UKRYXTHXXIXLFK-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	7.20
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)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide?

The IUPAC name of N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide (CID 118540721) is N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide.

What is the SMILES notation for N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide?

The canonical SMILES for N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide is Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide?

The InChIKey is UKRYXTHXXIXLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N6O2S/c1-37-27(20-26-22-13-10-11-14-23(22)29(40)38(2)36-26)34-35-30(37)41-18-12-8-6-4-3-5-7-9-15-28(39)33-25-17-16-21(31)19-24(25)32/h10-11,13-14,16-17,19H,3-9,12,15,18,20H2,1-2H3,(H,33,39).

What are the key properties of N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide?

N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide has a molecular weight of 615.63 g/mol, XLogP of 7.20, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-11-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]undecanamide is sourced from PubChem (CID 118540721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).