N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H18BrF3N4OS2 — CID 126365785

About N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126365785) has the molecular formula C21H18BrF3N4OS2 and a molecular weight of 543.43 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126365785
• Molecular Formula: C21H18BrF3N4OS2
• Molecular Weight: 543.43 g/mol
• Exact Mass: 542.01
• IUPAC Name: N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br
• InChI: InChI=1S/C21H18BrF3N4OS2/c1-2-7-29-18(11-31-10-13-3-5-14(23)6-4-13)27-28-21(29)32-12-19(30)26-20-16(22)8-15(24)9-17(20)25/h2-6,8-9H,1,7,10-12H2,(H,26,30)
• InChIKey: NMFMOHLIZMOOPK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.43
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126365785) is N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br.

What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is NMFMOHLIZMOOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N4OS2/c1-2-7-29-18(11-31-10-13-3-5-14(23)6-4-13)27-28-21(29)32-12-19(30)26-20-16(22)8-15(24)9-17(20)25/h2-6,8-9H,1,7,10-12H2,(H,26,30).

What are the key properties of N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 543.43 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4,6-difluorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126365785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).