4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide

C26H33N5O3S — CID 42741736

About 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide

4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 42741736) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

• Compound Name: 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide
• PubChem CID: 42741736
• Molecular Formula: C26H33N5O3S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.23
• IUPAC Name: 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide
• SMILES: COc1cccc(-c2nnc(SCCCC(=O)NCCCN3CCOCC3)n2-c2ccccc2)c1
• InChI: InChI=1S/C26H33N5O3S/c1-33-23-11-5-8-21(20-23)25-28-29-26(31(25)22-9-3-2-4-10-22)35-19-6-12-24(32)27-13-7-14-30-15-17-34-18-16-30/h2-5,8-11,20H,6-7,12-19H2,1H3,(H,27,32)
• InChIKey: NHSOAPAIIFAJED-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	3.65
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 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide?

The IUPAC name of 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide (CID 42741736) is 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide.

What is the SMILES notation for 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide?

The canonical SMILES for 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide is COc1cccc(-c2nnc(SCCCC(=O)NCCCN3CCOCC3)n2-c2ccccc2)c1.

What is the InChIKey of 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide?

The InChIKey is NHSOAPAIIFAJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-33-23-11-5-8-21(20-23)25-28-29-26(31(25)22-9-3-2-4-10-22)35-19-6-12-24(32)27-13-7-14-30-15-17-34-18-16-30/h2-5,8-11,20H,6-7,12-19H2,1H3,(H,27,32).

What are the key properties of 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide?

4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 495.65 g/mol, XLogP of 3.65, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 42741736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).