ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C18H27N5O2 — CID 46096736

About ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 46096736) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
• PubChem CID: 46096736
• Molecular Formula: C18H27N5O2
• Molecular Weight: 345.45 g/mol
• Exact Mass: 345.22
• IUPAC Name: ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
• SMILES: CCOC(=O)Cc1c(C)nc2ncnn2c1N1CCCCCCCC1
• InChI: InChI=1S/C18H27N5O2/c1-3-25-16(24)12-15-14(2)21-18-19-13-20-23(18)17(15)22-10-8-6-4-5-7-9-11-22/h13H,3-12H2,1-2H3
• InChIKey: NJOZNHWKACMLAB-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 72.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.45
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?

The IUPAC name of ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 46096736) is ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

What is the SMILES notation for ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?

The canonical SMILES for ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is CCOC(=O)Cc1c(C)nc2ncnn2c1N1CCCCCCCC1.

What is the InChIKey of ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?

The InChIKey is NJOZNHWKACMLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-3-25-16(24)12-15-14(2)21-18-19-13-20-23(18)17(15)22-10-8-6-4-5-7-9-11-22/h13H,3-12H2,1-2H3.

What are the key properties of ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?

ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 345.45 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-(azonan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 46096736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).