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

C20H17N5O4 — CID 154609974

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

2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid (PubChem CID 154609974) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid
• PubChem CID: 154609974
• Molecular Formula: C20H17N5O4
• Molecular Weight: 391.39 g/mol
• Exact Mass: 391.13
• IUPAC Name: 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid
• SMILES: CCOc1cc(-c2ccccc2CC(=O)O)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
• InChI: InChI=1S/C20H17N5O4/c1-2-29-15-9-12(13-6-4-3-5-11(13)10-16(26)27)7-8-14(15)18-21-19-17(20(28)22-18)23-25-24-19/h3-9H,2,10H2,1H3,(H,26,27)(H2,21,22,23,24,25,28)
• InChIKey: RACRJDBZXLRHQX-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 133.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.39
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid (CID 154609974) is 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid is CCOc1cc(-c2ccccc2CC(=O)O)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.

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

The InChIKey is RACRJDBZXLRHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-2-29-15-9-12(13-6-4-3-5-11(13)10-16(26)27)7-8-14(15)18-21-19-17(20(28)22-18)23-25-24-19/h3-9H,2,10H2,1H3,(H,26,27)(H2,21,22,23,24,25,28).

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

2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid has a molecular weight of 391.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 154609974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).