2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

C23H24ClFN4O2S — CID 19640976

About 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 19640976) has the molecular formula C23H24ClFN4O2S and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 19640976
• Molecular Formula: C23H24ClFN4O2S
• Molecular Weight: 474.99 g/mol
• Exact Mass: 474.13
• IUPAC Name: 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1C(C)Oc1ccc(F)cc1Cl
• InChI: InChI=1S/C23H24ClFN4O2S/c1-5-10-29-22(16(4)31-20-9-7-17(25)12-19(20)24)27-28-23(29)32-13-21(30)26-18-8-6-14(2)15(3)11-18/h5-9,11-12,16H,1,10,13H2,2-4H3,(H,26,30)
• InChIKey: KEHMDWNHQBECNA-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.99
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide (CID 19640976) is 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nnc1C(C)Oc1ccc(F)cc1Cl.

What is the InChIKey of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is KEHMDWNHQBECNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2S/c1-5-10-29-22(16(4)31-20-9-7-17(25)12-19(20)24)27-28-23(29)32-13-21(30)26-18-8-6-14(2)15(3)11-18/h5-9,11-12,16H,1,10,13H2,2-4H3,(H,26,30).

What are the key properties of 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide?

2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 474.99 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[1-(2-chloro-4-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 19640976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).