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

C24H26BrFN4OS2 — CID 126364589

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

N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126364589) has the molecular formula C24H26BrFN4OS2 and a molecular weight of 549.54 g/mol. Its IUPAC name is N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126364589
• Molecular Formula: C24H26BrFN4OS2
• Molecular Weight: 549.54 g/mol
• Exact Mass: 548.07
• IUPAC Name: N-(4-bromo-2-propan-2-ylphenyl)-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)Nc1ccc(Br)cc1C(C)C
• InChI: InChI=1S/C24H26BrFN4OS2/c1-4-11-30-22(14-32-13-17-5-8-19(26)9-6-17)28-29-24(30)33-15-23(31)27-21-10-7-18(25)12-20(21)16(2)3/h4-10,12,16H,1,11,13-15H2,2-3H3,(H,27,31)
• InChIKey: JZHHRLPXVYMQNL-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	6.65
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-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126364589) is N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-bromo-2-propan-2-ylphenyl)-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)Nc1ccc(Br)cc1C(C)C.

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

The InChIKey is JZHHRLPXVYMQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrFN4OS2/c1-4-11-30-22(14-32-13-17-5-8-19(26)9-6-17)28-29-24(30)33-15-23(31)27-21-10-7-18(25)12-20(21)16(2)3/h4-10,12,16H,1,11,13-15H2,2-3H3,(H,27,31).

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

N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 549.54 g/mol, XLogP of 6.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126364589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).