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

C21H18ClF3N4O2S — CID 19731743

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

2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 19731743) has the molecular formula C21H18ClF3N4O2S and a molecular weight of 482.92 g/mol. Its IUPAC name is 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 19731743
• Molecular Formula: C21H18ClF3N4O2S
• Molecular Weight: 482.92 g/mol
• Exact Mass: 482.08
• IUPAC Name: 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc(Cl)ccc1OC
• InChI: InChI=1S/C21H18ClF3N4O2S/c1-3-9-29-19(16-11-14(22)7-8-17(16)31-2)27-28-20(29)32-12-18(30)26-15-6-4-5-13(10-15)21(23,24)25/h3-8,10-11H,1,9,12H2,2H3,(H,26,30)
• InChIKey: YYRYJQCXTWFLPB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.92
LogP ≤ 5	5.54
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-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 19731743) is 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cc(Cl)ccc1OC.

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

The InChIKey is YYRYJQCXTWFLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S/c1-3-9-29-19(16-11-14(22)7-8-17(16)31-2)27-28-20(29)32-12-18(30)26-15-6-4-5-13(10-15)21(23,24)25/h3-8,10-11H,1,9,12H2,2H3,(H,26,30).

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

2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 482.92 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(5-chloro-2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19731743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).