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

C28H33ClN6O2S — CID 118540615

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

N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (PubChem CID 118540615) has the molecular formula C28H33ClN6O2S and a molecular weight of 553.13 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide.

Molecular Properties

• Compound Name: N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
• PubChem CID: 118540615
• Molecular Formula: C28H33ClN6O2S
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide
• SMILES: Cc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c(Cl)c1
• InChI: InChI=1S/C28H33ClN6O2S/c1-19-14-15-23(22(29)17-19)30-26(36)13-7-5-4-6-10-16-38-28-32-31-25(34(28)2)18-24-20-11-8-9-12-21(20)27(37)35(3)33-24/h8-9,11-12,14-15,17H,4-7,10,13,16,18H2,1-3H3,(H,30,36)
• InChIKey: MCTBYYCYUAICJF-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 94.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	5.69
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-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide?

The IUPAC name of N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide (CID 118540615) is N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide.

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

The canonical SMILES for N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide is Cc1ccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c(Cl)c1.

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

The InChIKey is MCTBYYCYUAICJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2S/c1-19-14-15-23(22(29)17-19)30-26(36)13-7-5-4-6-10-16-38-28-32-31-25(34(28)2)18-24-20-11-8-9-12-21(20)27(37)35(3)33-24/h8-9,11-12,14-15,17H,4-7,10,13,16,18H2,1-3H3,(H,30,36).

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

N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide has a molecular weight of 553.13 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-4-methylphenyl)-8-[[4-methyl-5-[(3-methyl-4-oxophthalazin-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]octanamide is sourced from PubChem (CID 118540615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).