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

C17H17N5O3S — CID 136636987

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

N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 136636987) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 136636987
• Molecular Formula: C17H17N5O3S
• Molecular Weight: 371.42 g/mol
• Exact Mass: 371.11
• IUPAC Name: N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• SMILES: CCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n12
• InChI: InChI=1S/C17H17N5O3S/c1-3-13-8-14(24)19-16-20-21-17(22(13)16)26-9-15(25)18-12-6-4-11(5-7-12)10(2)23/h4-8H,3,9H2,1-2H3,(H,18,25)(H,19,20,24)
• InChIKey: LICQNWBRJMVGSA-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.42
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 136636987) is N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is CCc1cc(=O)[nH]c2nnc(SCC(=O)Nc3ccc(C(C)=O)cc3)n12.

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

The InChIKey is LICQNWBRJMVGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-3-13-8-14(24)19-16-20-21-17(22(13)16)26-9-15(25)18-12-6-4-11(5-7-12)10(2)23/h4-8H,3,9H2,1-2H3,(H,18,25)(H,19,20,24).

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

N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 371.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 136636987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).