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

C20H20N6O4S — CID 55385783

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

2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 55385783) has the molecular formula C20H20N6O4S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
• PubChem CID: 55385783
• Molecular Formula: C20H20N6O4S
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.13
• IUPAC Name: 2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
• SMILES: O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C20H20N6O4S/c27-18(21-16-8-4-5-9-17(16)26(28)29)14-31-20-23-22-19(24-10-12-30-13-11-24)25(20)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,27)
• InChIKey: IMMDRLIOZFDSRZ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 115.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide?

The IUPAC name of 2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide (CID 55385783) is 2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1ccccc1[N+](=O)[O-].

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

The InChIKey is IMMDRLIOZFDSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4S/c27-18(21-16-8-4-5-9-17(16)26(28)29)14-31-20-23-22-19(24-10-12-30-13-11-24)25(20)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,21,27).

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

2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 440.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 55385783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).