ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C24H20ClN5O2S — CID 6506073

About ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate

ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 6506073) has the molecular formula C24H20ClN5O2S and a molecular weight of 477.98 g/mol. Its IUPAC name is ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• PubChem CID: 6506073
• Molecular Formula: C24H20ClN5O2S
• Molecular Weight: 477.98 g/mol
• Exact Mass: 477.10
• IUPAC Name: ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
• SMILES: CCOC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1
• InChI: InChI=1S/C24H20ClN5O2S/c1-2-32-23(31)22(28-26-20-16-10-9-15-19(20)25)33-24-29-27-21(17-11-5-3-6-12-17)30(24)18-13-7-4-8-14-18/h3-16,26H,2H2,1H3/b28-22-
• InChIKey: BPHZGAXHRQHDJZ-SLMZUGIISA-N
• XLogP: 5.67
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The IUPAC name of ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 6506073) is ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

What is the SMILES notation for ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The canonical SMILES for ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is CCOC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(-c2ccccc2)n1-c1ccccc1.

What is the InChIKey of ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

The InChIKey is BPHZGAXHRQHDJZ-SLMZUGIISA-N. The full InChI is InChI=1S/C24H20ClN5O2S/c1-2-32-23(31)22(28-26-20-16-10-9-15-19(20)25)33-24-29-27-21(17-11-5-3-6-12-17)30(24)18-13-7-4-8-14-18/h3-16,26H,2H2,1H3/b28-22-.

What are the key properties of ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate?

ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 477.98 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(2-chlorophenyl)hydrazinylidene]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 6506073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).