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

C19H16ClI2N5O2S — CID 4508803

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

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 4508803) has the molecular formula C19H16ClI2N5O2S and a molecular weight of 667.70 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• PubChem CID: 4508803
• Molecular Formula: C19H16ClI2N5O2S
• Molecular Weight: 667.70 g/mol
• Exact Mass: 666.88
• IUPAC Name: 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• SMILES: CCn1c(SCC(=O)NN=Cc2cc(I)cc(I)c2O)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C19H16ClI2N5O2S/c1-2-27-18(11-3-5-13(20)6-4-11)25-26-19(27)30-10-16(28)24-23-9-12-7-14(21)8-15(22)17(12)29/h3-9,29H,2,10H2,1H3,(H,24,28)
• InChIKey: PALKIJHEZAUNEW-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.70
LogP ≤ 5	4.78
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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 4508803) is 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is CCn1c(SCC(=O)NN=Cc2cc(I)cc(I)c2O)nnc1-c1ccc(Cl)cc1.

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

The InChIKey is PALKIJHEZAUNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClI2N5O2S/c1-2-27-18(11-3-5-13(20)6-4-11)25-26-19(27)30-10-16(28)24-23-9-12-7-14(21)8-15(22)17(12)29/h3-9,29H,2,10H2,1H3,(H,24,28).

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

2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 667.70 g/mol, XLogP of 4.78, 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-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 4508803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).