4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

C24H28N4O2S — CID 42730859

About 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one

4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (PubChem CID 42730859) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.

Molecular Properties

• Compound Name: 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
• PubChem CID: 42730859
• Molecular Formula: C24H28N4O2S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.19
• IUPAC Name: 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one
• SMILES: Cc1ccc(-c2nnc(SCCCC(=O)N3CCOCC3)n2-c2ccccc2C)cc1
• InChI: InChI=1S/C24H28N4O2S/c1-18-9-11-20(12-10-18)23-25-26-24(28(23)21-7-4-3-6-19(21)2)31-17-5-8-22(29)27-13-15-30-16-14-27/h3-4,6-7,9-12H,5,8,13-17H2,1-2H3
• InChIKey: ZGJBTWAEAGCDRE-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?

The IUPAC name of 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one (CID 42730859) is 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one.

What is the SMILES notation for 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?

The canonical SMILES for 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is Cc1ccc(-c2nnc(SCCCC(=O)N3CCOCC3)n2-c2ccccc2C)cc1.

What is the InChIKey of 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?

The InChIKey is ZGJBTWAEAGCDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-18-9-11-20(12-10-18)23-25-26-24(28(23)21-7-4-3-6-19(21)2)31-17-5-8-22(29)27-13-15-30-16-14-27/h3-4,6-7,9-12H,5,8,13-17H2,1-2H3.

What are the key properties of 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one?

4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one has a molecular weight of 436.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(2-methylphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylbutan-1-one is sourced from PubChem (CID 42730859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).