3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine

C18H18ClFN4O2S2 — CID 50840947

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 50840947) has the molecular formula C18H18ClFN4O2S2 and a molecular weight of 440.95 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 50840947
• Molecular Formula: C18H18ClFN4O2S2
• Molecular Weight: 440.95 g/mol
• Exact Mass: 440.05
• IUPAC Name: 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: O=S(=O)(c1cccn2c(SCc3c(F)cccc3Cl)nnc12)N1CCCCC1
• InChI: InChI=1S/C18H18ClFN4O2S2/c19-14-6-4-7-15(20)13(14)12-27-18-22-21-17-16(8-5-11-24(17)18)28(25,26)23-9-2-1-3-10-23/h4-8,11H,1-3,9-10,12H2
• InChIKey: VIPKLVINCCQFQW-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 67.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.95
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine (CID 50840947) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine is O=S(=O)(c1cccn2c(SCc3c(F)cccc3Cl)nnc12)N1CCCCC1.

What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is VIPKLVINCCQFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S2/c19-14-6-4-7-15(20)13(14)12-27-18-22-21-17-16(8-5-11-24(17)18)28(25,26)23-9-2-1-3-10-23/h4-8,11H,1-3,9-10,12H2.

What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine?

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 440.95 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-8-piperidin-1-ylsulfonyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 50840947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).