ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

C24H25Cl3N4O4S — CID 3630273

About ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3630273) has the molecular formula C24H25Cl3N4O4S and a molecular weight of 571.91 g/mol. Its IUPAC name is ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• PubChem CID: 3630273
• Molecular Formula: C24H25Cl3N4O4S
• Molecular Weight: 571.91 g/mol
• Exact Mass: 570.07
• IUPAC Name: ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)n2CC)c1
• InChI: InChI=1S/C24H25Cl3N4O4S/c1-3-31-21(6-5-11-35-20-10-8-16(25)13-18(20)27)29-30-24(31)36-14-22(32)28-19-12-15(7-9-17(19)26)23(33)34-4-2/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,28,32)
• InChIKey: CRBCTMOFZOISPM-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.91
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate (CID 3630273) is ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(CCCOc3ccc(Cl)cc3Cl)n2CC)c1.

What is the InChIKey of ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

The InChIKey is CRBCTMOFZOISPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl3N4O4S/c1-3-31-21(6-5-11-35-20-10-8-16(25)13-18(20)27)29-30-24(31)36-14-22(32)28-19-12-15(7-9-17(19)26)23(33)34-4-2/h7-10,12-13H,3-6,11,14H2,1-2H3,(H,28,32).

What are the key properties of ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate?

ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 571.91 g/mol, XLogP of 6.18, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-chloro-3-[[2-[[5-[3-(2,4-dichlorophenoxy)propyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3630273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).