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

C21H20ClFN4O2S — CID 2518221

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

N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2518221) has the molecular formula C21H20ClFN4O2S and a molecular weight of 446.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 2518221
• Molecular Formula: C21H20ClFN4O2S
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.10
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1Cl
• InChI: InChI=1S/C21H20ClFN4O2S/c1-2-11-27-19(13-29-17-9-7-16(23)8-10-17)25-26-21(27)30-14-20(28)24-12-15-5-3-4-6-18(15)22/h2-10H,1,11-14H2,(H,24,28)
• InChIKey: YOVTZYLBCRLIRX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	4.24
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 N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2518221) is N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)NCc1ccccc1Cl.

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

The InChIKey is YOVTZYLBCRLIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S/c1-2-11-27-19(13-29-17-9-7-16(23)8-10-17)25-26-21(27)30-14-20(28)24-12-15-5-3-4-6-18(15)22/h2-10H,1,11-14H2,(H,24,28).

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

N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 446.94 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2518221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).