2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide

C24H19BrFN5O4S — CID 137144452

About 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide

2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (PubChem CID 137144452) has the molecular formula C24H19BrFN5O4S and a molecular weight of 572.42 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
• PubChem CID: 137144452
• Molecular Formula: C24H19BrFN5O4S
• Molecular Weight: 572.42 g/mol
• Exact Mass: 571.03
• IUPAC Name: 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide
• SMILES: Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nnc2-c2cc(Br)ccc2O)c(C)c1
• InChI: InChI=1S/C24H19BrFN5O4S/c1-13-3-7-19(14(2)9-13)30-23(17-10-15(25)4-8-21(17)32)28-29-24(30)36-12-22(33)27-16-5-6-18(26)20(11-16)31(34)35/h3-11,32H,12H2,1-2H3,(H,27,33)
• InChIKey: DSJHUWJVJXPLFM-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 123.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.42
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?

The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide (CID 137144452) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide.

What is the SMILES notation for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?

The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nnc2-c2cc(Br)ccc2O)c(C)c1.

What is the InChIKey of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?

The InChIKey is DSJHUWJVJXPLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFN5O4S/c1-13-3-7-19(14(2)9-13)30-23(17-10-15(25)4-8-21(17)32)28-29-24(30)36-12-22(33)27-16-5-6-18(26)20(11-16)31(34)35/h3-11,32H,12H2,1-2H3,(H,27,33).

What are the key properties of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide?

2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide has a molecular weight of 572.42 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluoro-3-nitrophenyl)acetamide is sourced from PubChem (CID 137144452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).