N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

C19H13F2N5O2S — CID 135436989

About N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135436989) has the molecular formula C19H13F2N5O2S and a molecular weight of 413.41 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 135436989
• Molecular Formula: C19H13F2N5O2S
• Molecular Weight: 413.41 g/mol
• Exact Mass: 413.08
• IUPAC Name: N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccc(F)cc1F
• InChI: InChI=1S/C19H13F2N5O2S/c20-12-6-7-14(13(21)8-12)22-17(28)10-29-19-25-24-18-23-16(27)9-15(26(18)19)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,28)(H,23,24,27)
• InChIKey: SDRZUAWVQCOUGK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.41
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135436989) is N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is O=C(CSc1nnc2[nH]c(=O)cc(-c3ccccc3)n12)Nc1ccc(F)cc1F.

What is the InChIKey of N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The InChIKey is SDRZUAWVQCOUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O2S/c20-12-6-7-14(13(21)8-12)22-17(28)10-29-19-25-24-18-23-16(27)9-15(26(18)19)11-4-2-1-3-5-11/h1-9H,10H2,(H,22,28)(H,23,24,27).

What are the key properties of N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 413.41 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluorophenyl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135436989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).