3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine

C18H20FN5O2S2 — CID 50841021

About 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine

3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 50841021) has the molecular formula C18H20FN5O2S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

• Compound Name: 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine
• PubChem CID: 50841021
• Molecular Formula: C18H20FN5O2S2
• Molecular Weight: 421.52 g/mol
• Exact Mass: 421.10
• IUPAC Name: 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine
• SMILES: CCSc1nnc2c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cccn12
• InChI: InChI=1S/C18H20FN5O2S2/c1-2-27-18-21-20-17-16(4-3-9-24(17)18)28(25,26)23-12-10-22(11-13-23)15-7-5-14(19)6-8-15/h3-9H,2,10-13H2,1H3
• InChIKey: DQBWLQXXUOCBME-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 70.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.52
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine?

The IUPAC name of 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine (CID 50841021) is 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine.

What is the SMILES notation for 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine?

The canonical SMILES for 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine is CCSc1nnc2c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)cccn12.

What is the InChIKey of 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine?

The InChIKey is DQBWLQXXUOCBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S2/c1-2-27-18-21-20-17-16(4-3-9-24(17)18)28(25,26)23-12-10-22(11-13-23)15-7-5-14(19)6-8-15/h3-9H,2,10-13H2,1H3.

What are the key properties of 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine?

3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 421.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 50841021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).