2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine

C21H13Cl2F3N4S — CID 2781960

About 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine

2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine (PubChem CID 2781960) has the molecular formula C21H13Cl2F3N4S and a molecular weight of 481.33 g/mol. Its IUPAC name is 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

• Compound Name: 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
• PubChem CID: 2781960
• Molecular Formula: C21H13Cl2F3N4S
• Molecular Weight: 481.33 g/mol
• Exact Mass: 480.02
• IUPAC Name: 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine
• SMILES: FC(F)(F)c1cccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccc(Cl)nc2)c1
• InChI: InChI=1S/C21H13Cl2F3N4S/c22-16-7-4-13(5-8-16)12-31-20-29-28-19(14-6-9-18(23)27-11-14)30(20)17-3-1-2-15(10-17)21(24,25)26/h1-11H,12H2
• InChIKey: FTMLIKPZTGSANN-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.33
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine?

The IUPAC name of 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine (CID 2781960) is 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine.

What is the SMILES notation for 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine?

The canonical SMILES for 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine is FC(F)(F)c1cccc(-n2c(SCc3ccc(Cl)cc3)nnc2-c2ccc(Cl)nc2)c1.

What is the InChIKey of 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine?

The InChIKey is FTMLIKPZTGSANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N4S/c22-16-7-4-13(5-8-16)12-31-20-29-28-19(14-6-9-18(23)27-11-14)30(20)17-3-1-2-15(10-17)21(24,25)26/h1-11H,12H2.

What are the key properties of 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine?

2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine has a molecular weight of 481.33 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(4-chlorophenyl)methylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2781960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).