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

C17H14N6O3S — CID 135954304

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

N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 135954304) has the molecular formula C17H14N6O3S and a molecular weight of 382.41 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 135954304
• Molecular Formula: C17H14N6O3S
• Molecular Weight: 382.41 g/mol
• Exact Mass: 382.08
• IUPAC Name: N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: Cc1cc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)no1
• InChI: InChI=1S/C17H14N6O3S/c1-10-7-13(22-26-10)18-15(25)9-27-17-21-20-16-19-14(24)8-12(23(16)17)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,22,25)(H,19,20,24)
• InChIKey: PWEDCFWZGZPLOU-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 118.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.41
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 135954304) is N-(5-methyl-1,2-oxazol-3-yl)-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-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is Cc1cc(NC(=O)CSc2nnc3[nH]c(=O)cc(-c4ccccc4)n23)no1.

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

The InChIKey is PWEDCFWZGZPLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O3S/c1-10-7-13(22-26-10)18-15(25)9-27-17-21-20-16-19-14(24)8-12(23(16)17)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,18,22,25)(H,19,20,24).

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

N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 382.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[(7-oxo-5-phenyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 135954304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).