1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

C23H25N5O4S — CID 42742359

About 1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (PubChem CID 42742359) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• PubChem CID: 42742359
• Molecular Formula: C23H25N5O4S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.16
• IUPAC Name: 1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one
• SMILES: O=C(CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C23H25N5O4S/c29-21(26-13-15-32-16-14-26)8-4-5-17-33-23-25-24-22(27(23)19-6-2-1-3-7-19)18-9-11-20(12-10-18)28(30)31/h1-3,6-7,9-12H,4-5,8,13-17H2
• InChIKey: FGLYPLKYQGGBFA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 103.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one (CID 42742359) is 1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one.

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

The canonical SMILES for 1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is O=C(CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1)N1CCOCC1.

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

The InChIKey is FGLYPLKYQGGBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c29-21(26-13-15-32-16-14-26)8-4-5-17-33-23-25-24-22(27(23)19-6-2-1-3-7-19)18-9-11-20(12-10-18)28(30)31/h1-3,6-7,9-12H,4-5,8,13-17H2.

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

1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one has a molecular weight of 467.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-morpholin-4-yl-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one is sourced from PubChem (CID 42742359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).