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

C23H23N5O4 — CID 154609972

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

3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 154609972) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid
• PubChem CID: 154609972
• Molecular Formula: C23H23N5O4
• Molecular Weight: 433.47 g/mol
• Exact Mass: 433.18
• IUPAC Name: 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid
• SMILES: CCOc1cc(-c2cccc(CC(C)(C)C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
• InChI: InChI=1S/C23H23N5O4/c1-4-32-17-11-15(14-7-5-6-13(10-14)12-23(2,3)22(30)31)8-9-16(17)19-24-20-18(21(29)25-19)26-28-27-20/h5-11H,4,12H2,1-3H3,(H,30,31)(H2,24,25,26,27,28,29)
• InChIKey: HQHDDNJIKOVQQI-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 133.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.47
LogP ≤ 5	3.43
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]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid (CID 154609972) is 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic 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]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid is CCOc1cc(-c2cccc(CC(C)(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]-2,2-dimethylpropanoic acid?

The InChIKey is HQHDDNJIKOVQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-4-32-17-11-15(14-7-5-6-13(10-14)12-23(2,3)22(30)31)8-9-16(17)19-24-20-18(21(29)25-19)26-28-27-20/h5-11H,4,12H2,1-3H3,(H,30,31)(H2,24,25,26,27,28,29).

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

3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 433.47 g/mol, XLogP of 3.43, 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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 154609972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).