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

C17H24N6O4S — CID 55422700

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

2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide (PubChem CID 55422700) has the molecular formula C17H24N6O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
• PubChem CID: 55422700
• Molecular Formula: C17H24N6O4S
• Molecular Weight: 408.48 g/mol
• Exact Mass: 408.16
• IUPAC Name: 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide
• SMILES: CCCCNC(=O)NC(=O)CSc1nnc(COc2cccc(OC)c2)n1N
• InChI: InChI=1S/C17H24N6O4S/c1-3-4-8-19-16(25)20-15(24)11-28-17-22-21-14(23(17)18)10-27-13-7-5-6-12(9-13)26-2/h5-7,9H,3-4,8,10-11,18H2,1-2H3,(H2,19,20,24,25)
• InChIKey: XPCCTDOUAUIOEK-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 133.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.48
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide?

The IUPAC name of 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide (CID 55422700) is 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide is CCCCNC(=O)NC(=O)CSc1nnc(COc2cccc(OC)c2)n1N.

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

The InChIKey is XPCCTDOUAUIOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S/c1-3-4-8-19-16(25)20-15(24)11-28-17-22-21-14(23(17)18)10-27-13-7-5-6-12(9-13)26-2/h5-7,9H,3-4,8,10-11,18H2,1-2H3,(H2,19,20,24,25).

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

2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide has a molecular weight of 408.48 g/mol, XLogP of 1.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(butylcarbamoyl)acetamide is sourced from PubChem (CID 55422700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).