4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one

C24H27ClN4O2S — CID 42741621

About 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one

4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one (PubChem CID 42741621) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
• PubChem CID: 42741621
• Molecular Formula: C24H27ClN4O2S
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.15
• IUPAC Name: 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
• SMILES: CC1CN(C(=O)CCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)CC(C)O1
• InChI: InChI=1S/C24H27ClN4O2S/c1-17-15-28(16-18(2)31-17)22(30)9-6-14-32-24-27-26-23(19-10-12-20(25)13-11-19)29(24)21-7-4-3-5-8-21/h3-5,7-8,10-13,17-18H,6,9,14-16H2,1-2H3
• InChIKey: UNZFQDVQMLGSHG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 60.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	5.10
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-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one?

The IUPAC name of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one (CID 42741621) is 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one.

What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one?

The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one is CC1CN(C(=O)CCCSc2nnc(-c3ccc(Cl)cc3)n2-c2ccccc2)CC(C)O1.

What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one?

The InChIKey is UNZFQDVQMLGSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-17-15-28(16-18(2)31-17)22(30)9-6-14-32-24-27-26-23(19-10-12-20(25)13-11-19)29(24)21-7-4-3-5-8-21/h3-5,7-8,10-13,17-18H,6,9,14-16H2,1-2H3.

What are the key properties of 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one?

4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one has a molecular weight of 471.03 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2,6-dimethylmorpholin-4-yl)butan-1-one is sourced from PubChem (CID 42741621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).