N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H15ClF4N4OS — CID 112784691

About N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 112784691) has the molecular formula C20H15ClF4N4OS and a molecular weight of 470.88 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 112784691
• Molecular Formula: C20H15ClF4N4OS
• Molecular Weight: 470.88 g/mol
• Exact Mass: 470.06
• IUPAC Name: N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccccc1F
• InChI: InChI=1S/C20H15ClF4N4OS/c1-2-10-29-18(12-6-3-4-9-15(12)22)27-28-19(29)31-11-16(30)26-17-13(20(23,24)25)7-5-8-14(17)21/h2-9H,1,10-11H2,(H,26,30)
• InChIKey: RZPZMEGRSSXIGK-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.88
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 112784691) is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(=O)Nc2c(Cl)cccc2C(F)(F)F)nnc1-c1ccccc1F.

What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is RZPZMEGRSSXIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4OS/c1-2-10-29-18(12-6-3-4-9-15(12)22)27-28-19(29)31-11-16(30)26-17-13(20(23,24)25)7-5-8-14(17)21/h2-9H,1,10-11H2,(H,26,30).

What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 470.88 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 112784691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).