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

C19H18BrN5O3S — CID 40781956

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

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 40781956) has the molecular formula C19H18BrN5O3S and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
• PubChem CID: 40781956
• Molecular Formula: C19H18BrN5O3S
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.03
• IUPAC Name: 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
• SMILES: C=CCNC(=O)NC(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1
• InChI: InChI=1S/C19H18BrN5O3S/c1-2-10-21-18(27)22-16(26)12-29-19-24-23-17(14-8-9-15(20)28-14)25(19)11-13-6-4-3-5-7-13/h2-9H,1,10-12H2,(H2,21,22,26,27)
• InChIKey: RGFPJPYFSASEMC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 102.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.36
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-(prop-2-enylcarbamoyl)acetamide?

The IUPAC name of 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 40781956) is 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

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

The canonical SMILES for 2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=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-(prop-2-enylcarbamoyl)acetamide?

The InChIKey is RGFPJPYFSASEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3S/c1-2-10-21-18(27)22-16(26)12-29-19-24-23-17(14-8-9-15(20)28-14)25(19)11-13-6-4-3-5-7-13/h2-9H,1,10-12H2,(H2,21,22,26,27).

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

2-[[4-benzyl-5-(5-bromofuran-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 476.36 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 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-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 40781956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).