2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H18ClF3N6O4S — CID 3915204

About 2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3915204) has the molecular formula C21H18ClF3N6O4S and a molecular weight of 542.93 g/mol. Its IUPAC name is 2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 3915204
• Molecular Formula: C21H18ClF3N6O4S
• Molecular Weight: 542.93 g/mol
• Exact Mass: 542.08
• IUPAC Name: 2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
• InChI: InChI=1S/C21H18ClF3N6O4S/c1-2-30-17(10-18(32)26-13-5-3-4-12(8-13)21(23,24)25)28-29-20(30)36-11-19(33)27-16-9-14(31(34)35)6-7-15(16)22/h3-9H,2,10-11H2,1H3,(H,26,32)(H,27,33)
• InChIKey: WDCQGEOPXIAFSL-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 132.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.93
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3915204) is 2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CCn1c(CC(=O)Nc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.

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

The InChIKey is WDCQGEOPXIAFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O4S/c1-2-30-17(10-18(32)26-13-5-3-4-12(8-13)21(23,24)25)28-29-20(30)36-11-19(33)27-16-9-14(31(34)35)6-7-15(16)22/h3-9H,2,10-11H2,1H3,(H,26,32)(H,27,33).

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

2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 542.93 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3915204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).