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

C24H18Cl3N5O2S — CID 6506707

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

ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6506707) has the molecular formula C24H18Cl3N5O2S and a molecular weight of 546.87 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 6506707
• Molecular Formula: C24H18Cl3N5O2S
• Molecular Weight: 546.87 g/mol
• Exact Mass: 545.02
• IUPAC Name: ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1
• InChI: InChI=1S/C24H18Cl3N5O2S/c1-2-34-23(33)22(30-28-17-11-8-15(25)9-12-17)35-24-31-29-21(19-13-10-16(26)14-20(19)27)32(24)18-6-4-3-5-7-18/h3-14,28H,2H2,1H3/b30-22-
• InChIKey: ICFOUUKSSVNTSV-SWKFRHMKSA-N
• XLogP: 6.98
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.87
LogP ≤ 5	6.98
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-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6506707) is ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

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

The canonical SMILES for ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccccc1.

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

The InChIKey is ICFOUUKSSVNTSV-SWKFRHMKSA-N. The full InChI is InChI=1S/C24H18Cl3N5O2S/c1-2-34-23(33)22(30-28-17-11-8-15(25)9-12-17)35-24-31-29-21(19-13-10-16(26)14-20(19)27)32(24)18-6-4-3-5-7-18/h3-14,28H,2H2,1H3/b30-22-.

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

ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 546.87 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-(2,4-dichlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6506707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).