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

C22H19BrN4O2S — CID 40781972

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

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 40781972) has the molecular formula C22H19BrN4O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• PubChem CID: 40781972
• Molecular Formula: C22H19BrN4O2S
• Molecular Weight: 483.39 g/mol
• Exact Mass: 482.04
• IUPAC Name: 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1
• InChI: InChI=1S/C22H19BrN4O2S/c1-15-7-5-6-10-17(15)24-20(28)14-30-22-26-25-21(18-11-12-19(23)29-18)27(22)13-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,24,28)
• InChIKey: MVRXOJNFIVIAOM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.39
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2-methylphenyl)acetamide?

The IUPAC name of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 40781972) is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=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-(2-methylphenyl)acetamide?

The InChIKey is MVRXOJNFIVIAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2S/c1-15-7-5-6-10-17(15)24-20(28)14-30-22-26-25-21(18-11-12-19(23)29-18)27(22)13-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,24,28).

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

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 483.39 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methylphenyl)acetamide is sourced from PubChem (CID 40781972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).