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

C27H25I2N5O2S — CID 136754454

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

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (PubChem CID 136754454) has the molecular formula C27H25I2N5O2S and a molecular weight of 737.40 g/mol. Its IUPAC name is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• PubChem CID: 136754454
• Molecular Formula: C27H25I2N5O2S
• Molecular Weight: 737.40 g/mol
• Exact Mass: 736.98
• IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C\c3cc(I)cc(I)c3O)n2-c2ccccc2)cc1
• InChI: InChI=1S/C27H25I2N5O2S/c1-27(2,3)19-11-9-17(10-12-19)25-32-33-26(34(25)21-7-5-4-6-8-21)37-16-23(35)31-30-15-18-13-20(28)14-22(29)24(18)36/h4-15,36H,16H2,1-3H3,(H,31,35)/b30-15-
• InChIKey: DXTTZOARWJODSF-MNDYBZJGSA-N
• XLogP: 6.39
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.40
LogP ≤ 5	6.39
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-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide?

The IUPAC name of 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide (CID 136754454) is 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide.

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

The canonical SMILES for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is CC(C)(C)c1ccc(-c2nnc(SCC(=O)N/N=C\c3cc(I)cc(I)c3O)n2-c2ccccc2)cc1.

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

The InChIKey is DXTTZOARWJODSF-MNDYBZJGSA-N. The full InChI is InChI=1S/C27H25I2N5O2S/c1-27(2,3)19-11-9-17(10-12-19)25-32-33-26(34(25)21-7-5-4-6-8-21)37-16-23(35)31-30-15-18-13-20(28)14-22(29)24(18)36/h4-15,36H,16H2,1-3H3,(H,31,35)/b30-15-.

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

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide has a molecular weight of 737.40 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 136754454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).