2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

C20H17Cl2FN4O2S — CID 17304935

About 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 17304935) has the molecular formula C20H17Cl2FN4O2S and a molecular weight of 467.35 g/mol. Its IUPAC name is 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
• PubChem CID: 17304935
• Molecular Formula: C20H17Cl2FN4O2S
• Molecular Weight: 467.35 g/mol
• Exact Mass: 466.04
• IUPAC Name: 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
• SMILES: C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H17Cl2FN4O2S/c1-2-9-27-18(11-29-17-10-13(21)7-8-14(17)22)25-26-20(27)30-12-19(28)24-16-6-4-3-5-15(16)23/h2-8,10H,1,9,11-12H2,(H,24,28)
• InChIKey: VQQVWTZVYWVFMX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.35
LogP ≤ 5	5.22
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-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?

The IUPAC name of 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide (CID 17304935) is 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide.

What is the SMILES notation for 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?

The canonical SMILES for 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is C=CCn1c(COc2cc(Cl)ccc2Cl)nnc1SCC(=O)Nc1ccccc1F.

What is the InChIKey of 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?

The InChIKey is VQQVWTZVYWVFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4O2S/c1-2-9-27-18(11-29-17-10-13(21)7-8-14(17)22)25-26-20(27)30-12-19(28)24-16-6-4-3-5-15(16)23/h2-8,10H,1,9,11-12H2,(H,24,28).

What are the key properties of 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide?

2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 467.35 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2,5-dichlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 17304935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).