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

C21H20ClFN4OS2 — CID 126366987

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

N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 126366987) has the molecular formula C21H20ClFN4OS2 and a molecular weight of 463.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 126366987
• Molecular Formula: C21H20ClFN4OS2
• Molecular Weight: 463.00 g/mol
• Exact Mass: 462.08
• IUPAC Name: N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C21H20ClFN4OS2/c1-2-11-27-19(13-29-12-15-3-7-17(23)8-4-15)25-26-21(27)30-14-20(28)24-18-9-5-16(22)6-10-18/h2-10H,1,11-14H2,(H,24,28)
• InChIKey: QZKSLJHLVUYGAG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.00
LogP ≤ 5	5.42
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-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 126366987) is N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is QZKSLJHLVUYGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4OS2/c1-2-11-27-19(13-29-12-15-3-7-17(23)8-4-15)25-26-21(27)30-14-20(28)24-18-9-5-16(22)6-10-18/h2-10H,1,11-14H2,(H,24,28).

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

N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 463.00 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 126366987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).