N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide

C22H25N5O4S — CID 4658196

About N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide

N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (PubChem CID 4658196) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• PubChem CID: 4658196
• Molecular Formula: C22H25N5O4S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.16
• IUPAC Name: N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide
• SMILES: COCCNC(=O)CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
• InChI: InChI=1S/C22H25N5O4S/c1-31-15-14-23-20(28)9-5-6-16-32-22-25-24-21(26(22)18-7-3-2-4-8-18)17-10-12-19(13-11-17)27(29)30/h2-4,7-8,10-13H,5-6,9,14-16H2,1H3,(H,23,28)
• InChIKey: XPXXZRCEHQWTFR-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
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 N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The IUPAC name of N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide (CID 4658196) is N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide.

What is the SMILES notation for N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The canonical SMILES for N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is COCCNC(=O)CCCCSc1nnc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1.

What is the InChIKey of N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

The InChIKey is XPXXZRCEHQWTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-31-15-14-23-20(28)9-5-6-16-32-22-25-24-21(26(22)18-7-3-2-4-8-18)17-10-12-19(13-11-17)27(29)30/h2-4,7-8,10-13H,5-6,9,14-16H2,1H3,(H,23,28).

What are the key properties of N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide?

N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide has a molecular weight of 455.54 g/mol, XLogP of 3.87, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-5-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]pentanamide is sourced from PubChem (CID 4658196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).