2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

C19H21BrN4O3S — CID 42978768

About 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (PubChem CID 42978768) has the molecular formula C19H21BrN4O3S and a molecular weight of 465.37 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• PubChem CID: 42978768
• Molecular Formula: C19H21BrN4O3S
• Molecular Weight: 465.37 g/mol
• Exact Mass: 464.05
• IUPAC Name: 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
• SMILES: COCCCNC(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1
• InChI: InChI=1S/C19H21BrN4O3S/c1-26-11-5-10-21-17(25)13-28-19-23-22-18(15-8-9-16(20)27-15)24(19)12-14-6-3-2-4-7-14/h2-4,6-9H,5,10-13H2,1H3,(H,21,25)
• InChIKey: ILJHFJISDDFCNG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.37
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The IUPAC name of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide (CID 42978768) is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide.

What is the SMILES notation for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The canonical SMILES for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1.

What is the InChIKey of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

The InChIKey is ILJHFJISDDFCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3S/c1-26-11-5-10-21-17(25)13-28-19-23-22-18(15-8-9-16(20)27-15)24(19)12-14-6-3-2-4-7-14/h2-4,6-9H,5,10-13H2,1H3,(H,21,25).

What are the key properties of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide?

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide has a molecular weight of 465.37 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 42978768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).