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

C17H12BrCl3N4O2S — CID 19724974

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

2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 19724974) has the molecular formula C17H12BrCl3N4O2S and a molecular weight of 522.64 g/mol. Its IUPAC name is 2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• PubChem CID: 19724974
• Molecular Formula: C17H12BrCl3N4O2S
• Molecular Weight: 522.64 g/mol
• Exact Mass: 519.89
• IUPAC Name: 2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(Br)o1
• InChI: InChI=1S/C17H12BrCl3N4O2S/c1-2-5-25-16(13-3-4-14(18)27-13)23-24-17(25)28-8-15(26)22-12-7-10(20)9(19)6-11(12)21/h2-4,6-7H,1,5,8H2,(H,22,26)
• InChIKey: BRZIYBBIEWCADL-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide (CID 19724974) is 2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is C=CCn1c(SCC(=O)Nc2cc(Cl)c(Cl)cc2Cl)nnc1-c1ccc(Br)o1.

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

The InChIKey is BRZIYBBIEWCADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrCl3N4O2S/c1-2-5-25-16(13-3-4-14(18)27-13)23-24-17(25)28-8-15(26)22-12-7-10(20)9(19)6-11(12)21/h2-4,6-7H,1,5,8H2,(H,22,26).

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

2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 522.64 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-bromofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 19724974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).