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

C22H19ClF3N5O2S — CID 3929336

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

2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3929336) has the molecular formula C22H19ClF3N5O2S and a molecular weight of 509.94 g/mol. Its IUPAC name is 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 3929336
• Molecular Formula: C22H19ClF3N5O2S
• Molecular Weight: 509.94 g/mol
• Exact Mass: 509.09
• IUPAC Name: 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C22H19ClF3N5O2S/c1-2-9-31-18(12-19(32)27-16-7-3-5-14(10-16)22(24,25)26)29-30-21(31)34-13-20(33)28-17-8-4-6-15(23)11-17/h2-8,10-11H,1,9,12-13H2,(H,27,32)(H,28,33)
• InChIKey: AXFUQYUNKLLILU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
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-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3929336) is 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is C=CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cccc(Cl)c1.

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

The InChIKey is AXFUQYUNKLLILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O2S/c1-2-9-31-18(12-19(32)27-16-7-3-5-14(10-16)22(24,25)26)29-30-21(31)34-13-20(33)28-17-8-4-6-15(23)11-17/h2-8,10-11H,1,9,12-13H2,(H,27,32)(H,28,33).

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

2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 509.94 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3929336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).