3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid

C22H21N5O4 — CID 154610208

About 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid

3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 154610208) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 154610208
• Molecular Formula: C22H21N5O4
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.16
• IUPAC Name: 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid
• SMILES: CCOc1cc(-c2cccc(CC(C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
• InChI: InChI=1S/C22H21N5O4/c1-3-31-17-11-15(14-6-4-5-13(10-14)9-12(2)22(29)30)7-8-16(17)19-23-20-18(21(28)24-19)25-27-26-20/h4-8,10-12H,3,9H2,1-2H3,(H,29,30)(H2,23,24,25,26,27,28)
• InChIKey: XXBZLPOVYRUYMQ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 133.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid (CID 154610208) is 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid is CCOc1cc(-c2cccc(CC(C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.

What is the InChIKey of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid?

The InChIKey is XXBZLPOVYRUYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-3-31-17-11-15(14-6-4-5-13(10-14)9-12(2)22(29)30)7-8-16(17)19-23-20-18(21(28)24-19)25-27-26-20/h4-8,10-12H,3,9H2,1-2H3,(H,29,30)(H2,23,24,25,26,27,28).

What are the key properties of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid?

3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 419.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 154610208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).