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

C20H17N5O5 — CID 155018037

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

3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid (PubChem CID 155018037) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid
• PubChem CID: 155018037
• Molecular Formula: C20H17N5O5
• Molecular Weight: 407.39 g/mol
• Exact Mass: 407.12
• IUPAC Name: 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid
• SMILES: CCOc1cc(-c2cc(CO)cc(C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
• InChI: InChI=1S/C20H17N5O5/c1-2-30-15-8-11(12-5-10(9-26)6-13(7-12)20(28)29)3-4-14(15)17-21-18-16(19(27)22-17)23-25-24-18/h3-8,26H,2,9H2,1H3,(H,28,29)(H2,21,22,23,24,25,27)
• InChIKey: AHGXCHNEBGECQU-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 154.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.39
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid (CID 155018037) is 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid.

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

The canonical SMILES for 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid is CCOc1cc(-c2cc(CO)cc(C(=O)O)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.

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

The InChIKey is AHGXCHNEBGECQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-2-30-15-8-11(12-5-10(9-26)6-13(7-12)20(28)29)3-4-14(15)17-21-18-16(19(27)22-17)23-25-24-18/h3-8,26H,2,9H2,1H3,(H,28,29)(H2,21,22,23,24,25,27).

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

3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid has a molecular weight of 407.39 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 155018037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).