2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide

C19H15Cl4FN4OS — CID 42748671

About 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide

2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide (PubChem CID 42748671) has the molecular formula C19H15Cl4FN4OS and a molecular weight of 508.23 g/mol. Its IUPAC name is 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• PubChem CID: 42748671
• Molecular Formula: C19H15Cl4FN4OS
• Molecular Weight: 508.23 g/mol
• Exact Mass: 505.97
• IUPAC Name: 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide
• SMILES: CC(NC(=O)C(Cl)Cl)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H15Cl4FN4OS/c1-10(25-18(29)16(22)23)17-26-27-19(30-9-11-2-5-13(24)6-3-11)28(17)15-7-4-12(20)8-14(15)21/h2-8,10,16H,9H2,1H3,(H,25,29)
• InChIKey: DERBJVBLZWCICH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.23
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The IUPAC name of 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide (CID 42748671) is 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide.

What is the SMILES notation for 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The canonical SMILES for 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide is CC(NC(=O)C(Cl)Cl)c1nnc(SCc2ccc(F)cc2)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

The InChIKey is DERBJVBLZWCICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl4FN4OS/c1-10(25-18(29)16(22)23)17-26-27-19(30-9-11-2-5-13(24)6-3-11)28(17)15-7-4-12(20)8-14(15)21/h2-8,10,16H,9H2,1H3,(H,25,29).

What are the key properties of 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide?

2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide has a molecular weight of 508.23 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[1-[4-(2,4-dichlorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]acetamide is sourced from PubChem (CID 42748671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).