2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C16H11FN6O2S2 — CID 95919671

About 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 95919671) has the molecular formula C16H11FN6O2S2 and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 95919671
• Molecular Formula: C16H11FN6O2S2
• Molecular Weight: 402.44 g/mol
• Exact Mass: 402.04
• IUPAC Name: 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
• SMILES: O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1nccs1
• InChI: InChI=1S/C16H11FN6O2S2/c17-10-2-1-3-11(8-10)27-14-13-21-23(16(25)22(13)6-4-18-14)9-12(24)20-15-19-5-7-26-15/h1-8H,9H2,(H,19,20,24)
• InChIKey: JDVPQDCOBZBANP-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 94.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.44
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 95919671) is 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1nccs1.

What is the InChIKey of 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is JDVPQDCOBZBANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN6O2S2/c17-10-2-1-3-11(8-10)27-14-13-21-23(16(25)22(13)6-4-18-14)9-12(24)20-15-19-5-7-26-15/h1-8H,9H2,(H,19,20,24).

What are the key properties of 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide?

2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 402.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 95919671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).