N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H23Cl2N5O2S — CID 4594100

About N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4594100) has the molecular formula C26H23Cl2N5O2S and a molecular weight of 540.48 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 4594100
• Molecular Formula: C26H23Cl2N5O2S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 539.09
• IUPAC Name: N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1ccc(-n2c(SCC(=O)NN=C(C)c3ccc(Cl)cc3Cl)nnc2-c2ccccc2)cc1
• InChI: InChI=1S/C26H23Cl2N5O2S/c1-3-35-21-12-10-20(11-13-21)33-25(18-7-5-4-6-8-18)31-32-26(33)36-16-24(34)30-29-17(2)22-14-9-19(27)15-23(22)28/h4-15H,3,16H2,1-2H3,(H,30,34)
• InChIKey: AJKHSVFWKPQYSG-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4594100) is N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1ccc(-n2c(SCC(=O)NN=C(C)c3ccc(Cl)cc3Cl)nnc2-c2ccccc2)cc1.

What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is AJKHSVFWKPQYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N5O2S/c1-3-35-21-12-10-20(11-13-21)33-25(18-7-5-4-6-8-18)31-32-26(33)36-16-24(34)30-29-17(2)22-14-9-19(27)15-23(22)28/h4-15H,3,16H2,1-2H3,(H,30,34).

What are the key properties of N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 540.48 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,4-dichlorophenyl)ethylideneamino]-2-[[4-(4-ethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4594100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).