ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C31H32ClN5O3S — CID 6370226

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

ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 6370226) has the molecular formula C31H32ClN5O3S and a molecular weight of 590.15 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 6370226
• Molecular Formula: C31H32ClN5O3S
• Molecular Weight: 590.15 g/mol
• Exact Mass: 589.19
• IUPAC Name: ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1
• InChI: InChI=1S/C31H32ClN5O3S/c1-2-39-30(38)29(35-33-25-17-15-24(32)16-18-25)41-31-36-34-28(37(31)26-11-7-4-8-12-26)21-40-27-19-13-23(14-20-27)22-9-5-3-6-10-22/h4,7-8,11-20,22,33H,2-3,5-6,9-10,21H2,1H3/b35-29+
• InChIKey: WXOBVVNSXCLVDZ-OZMGXUMRSA-N
• XLogP: 7.63
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.15
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 6370226) is ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

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

The canonical SMILES for ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(COc2ccc(C3CCCCC3)cc2)n1-c1ccccc1.

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

The InChIKey is WXOBVVNSXCLVDZ-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H32ClN5O3S/c1-2-39-30(38)29(35-33-25-17-15-24(32)16-18-25)41-31-36-34-28(37(31)26-11-7-4-8-12-26)21-40-27-19-13-23(14-20-27)22-9-5-3-6-10-22/h4,7-8,11-20,22,33H,2-3,5-6,9-10,21H2,1H3/b35-29+.

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

ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 590.15 g/mol, XLogP of 7.63, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(4-chlorophenyl)hydrazinylidene]-2-[[5-[(4-cyclohexylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 6370226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).