1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one

C21H27N7O2 — CID 41245132

About 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one

1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one (PubChem CID 41245132) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one
• PubChem CID: 41245132
• Molecular Formula: C21H27N7O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.22
• IUPAC Name: 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one
• SMILES: CCCCC(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OCC)cc2)CC1
• InChI: InChI=1S/C21H27N7O2/c1-3-5-6-18(29)26-11-13-27(14-12-26)20-19-21(23-15-22-20)28(25-24-19)16-7-9-17(10-8-16)30-4-2/h7-10,15H,3-6,11-14H2,1-2H3
• InChIKey: QZWAFCHOCSIWCR-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 89.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one?

The IUPAC name of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one (CID 41245132) is 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one.

What is the SMILES notation for 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one?

The canonical SMILES for 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(c2ncnc3c2nnn3-c2ccc(OCC)cc2)CC1.

What is the InChIKey of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one?

The InChIKey is QZWAFCHOCSIWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-3-5-6-18(29)26-11-13-27(14-12-26)20-19-21(23-15-22-20)28(25-24-19)16-7-9-17(10-8-16)30-4-2/h7-10,15H,3-6,11-14H2,1-2H3.

What are the key properties of 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one?

1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one has a molecular weight of 409.49 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-7-yl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 41245132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).