N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C13H10FN5O2S — CID 135731963

About N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135731963) has the molecular formula C13H10FN5O2S and a molecular weight of 319.32 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 135731963
• Molecular Formula: C13H10FN5O2S
• Molecular Weight: 319.32 g/mol
• Exact Mass: 319.05
• IUPAC Name: N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc2[nH]c(=O)ccn12)Nc1ccccc1F
• InChI: InChI=1S/C13H10FN5O2S/c14-8-3-1-2-4-9(8)15-11(21)7-22-13-18-17-12-16-10(20)5-6-19(12)13/h1-6H,7H2,(H,15,21)(H,16,17,20)
• InChIKey: XTXBCLYFPVHSLN-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.32
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135731963) is N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc2[nH]c(=O)ccn12)Nc1ccccc1F.

What is the InChIKey of N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The InChIKey is XTXBCLYFPVHSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN5O2S/c14-8-3-1-2-4-9(8)15-11(21)7-22-13-18-17-12-16-10(20)5-6-19(12)13/h1-6H,7H2,(H,15,21)(H,16,17,20).

What are the key properties of N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 319.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[(7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135731963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).