2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide

C22H16BrClN4O3S — CID 137058439

About 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide

2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide (PubChem CID 137058439) has the molecular formula C22H16BrClN4O3S and a molecular weight of 531.82 g/mol. Its IUPAC name is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide
• PubChem CID: 137058439
• Molecular Formula: C22H16BrClN4O3S
• Molecular Weight: 531.82 g/mol
• Exact Mass: 529.98
• IUPAC Name: 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide
• SMILES: O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)Nc1ccc(Cl)cc1O
• InChI: InChI=1S/C22H16BrClN4O3S/c23-13-6-9-18(29)16(10-13)21-26-27-22(28(21)15-4-2-1-3-5-15)32-12-20(31)25-17-8-7-14(24)11-19(17)30/h1-11,29-30H,12H2,(H,25,31)
• InChIKey: KKGUIMKRKFNTQT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 100.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.82
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide (CID 137058439) is 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide is O=C(CSc1nnc(-c2cc(Br)ccc2O)n1-c1ccccc1)Nc1ccc(Cl)cc1O.

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

The InChIKey is KKGUIMKRKFNTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN4O3S/c23-13-6-9-18(29)16(10-13)21-26-27-22(28(21)15-4-2-1-3-5-15)32-12-20(31)25-17-8-7-14(24)11-19(17)30/h1-11,29-30H,12H2,(H,25,31).

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

2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide has a molecular weight of 531.82 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-hydroxyphenyl)acetamide is sourced from PubChem (CID 137058439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).