2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide

C16H21FN6O3S — CID 46640513

About 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide

2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide (PubChem CID 46640513) has the molecular formula C16H21FN6O3S and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
• PubChem CID: 46640513
• Molecular Formula: C16H21FN6O3S
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.14
• IUPAC Name: 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
• SMILES: CCCCNC(=O)NC(=O)CSc1nnc(COc2ccc(F)cc2)n1N
• InChI: InChI=1S/C16H21FN6O3S/c1-2-3-8-19-15(25)20-14(24)10-27-16-22-21-13(23(16)18)9-26-12-6-4-11(17)5-7-12/h4-7H,2-3,8-10,18H2,1H3,(H2,19,20,24,25)
• InChIKey: XBDXKGMIDYHAIB-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
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 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide (CID 46640513) is 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide.

What is the SMILES notation for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide?

The canonical SMILES for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide is CCCCNC(=O)NC(=O)CSc1nnc(COc2ccc(F)cc2)n1N.

What is the InChIKey of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide?

The InChIKey is XBDXKGMIDYHAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O3S/c1-2-3-8-19-15(25)20-14(24)10-27-16-22-21-13(23(16)18)9-26-12-6-4-11(17)5-7-12/h4-7H,2-3,8-10,18H2,1H3,(H2,19,20,24,25).

What are the key properties of 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide?

2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide has a molecular weight of 396.45 g/mol, XLogP of 1.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(4-fluorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide is sourced from PubChem (CID 46640513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).