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

C17H19N5O4S — CID 136636974

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

N-(2,5-dimethoxyphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (PubChem CID 136636974) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
• PubChem CID: 136636974
• Molecular Formula: C17H19N5O4S
• Molecular Weight: 389.44 g/mol
• Exact Mass: 389.12
• IUPAC Name: N-(2,5-dimethoxyphenyl)-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)Nc3cc(OC)ccc3OC)n12
• InChI: InChI=1S/C17H19N5O4S/c1-4-10-7-14(23)19-16-20-21-17(22(10)16)27-9-15(24)18-12-8-11(25-2)5-6-13(12)26-3/h5-8H,4,9H2,1-3H3,(H,18,24)(H,19,20,23)
• InChIKey: DNRNPUOLTHGDTM-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 110.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.44
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide (CID 136636974) is N-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,5-dimethoxyphenyl)-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)Nc3cc(OC)ccc3OC)n12.

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

The InChIKey is DNRNPUOLTHGDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-4-10-7-14(23)19-16-20-21-17(22(10)16)27-9-15(24)18-12-8-11(25-2)5-6-13(12)26-3/h5-8H,4,9H2,1-3H3,(H,18,24)(H,19,20,23).

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

N-(2,5-dimethoxyphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide has a molecular weight of 389.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-2-[(5-ethyl-7-oxo-8H-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 136636974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).