2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

C23H16ClI2N5O2S — CID 135683794

About 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 135683794) has the molecular formula C23H16ClI2N5O2S and a molecular weight of 715.74 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• PubChem CID: 135683794
• Molecular Formula: C23H16ClI2N5O2S
• Molecular Weight: 715.74 g/mol
• Exact Mass: 714.88
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• SMILES: O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cc(I)cc(I)c1O
• InChI: InChI=1S/C23H16ClI2N5O2S/c24-16-8-6-14(7-9-16)22-29-30-23(31(22)18-4-2-1-3-5-18)34-13-20(32)28-27-12-15-10-17(25)11-19(26)21(15)33/h1-12,33H,13H2,(H,28,32)/b27-12+
• InChIKey: KPEUORHSKUFJJM-KKMKTNMSSA-N
• XLogP: 5.74
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 135683794) is 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1cc(I)cc(I)c1O.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The InChIKey is KPEUORHSKUFJJM-KKMKTNMSSA-N. The full InChI is InChI=1S/C23H16ClI2N5O2S/c24-16-8-6-14(7-9-16)22-29-30-23(31(22)18-4-2-1-3-5-18)34-13-20(32)28-27-12-15-10-17(25)11-19(26)21(15)33/h1-12,33H,13H2,(H,28,32)/b27-12+.

What are the key properties of 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 715.74 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135683794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).