(7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

C14H14N4O4 — CID 136882532

About (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid

(7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136882532) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 136882532
• Molecular Formula: C14H14N4O4
• Molecular Weight: 302.29 g/mol
• Exact Mass: 302.10
• IUPAC Name: (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: CCOc1cc([C@H]2C=C(C(=O)O)Nc3ncnn32)ccc1O
• InChI: InChI=1S/C14H14N4O4/c1-2-22-12-5-8(3-4-11(12)19)10-6-9(13(20)21)17-14-15-7-16-18(10)14/h3-7,10,19H,2H2,1H3,(H,20,21)(H,15,16,17)/t10-/m1/s1
• InChIKey: GHJUSIXFJNHNQB-SNVBAGLBSA-N
• XLogP: 1.37
• TPSA: 109.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.29
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

The IUPAC name of (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136882532) is (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

What is the SMILES notation for (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

The canonical SMILES for (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is CCOc1cc([C@H]2C=C(C(=O)O)Nc3ncnn32)ccc1O.

What is the InChIKey of (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

The InChIKey is GHJUSIXFJNHNQB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-2-22-12-5-8(3-4-11(12)19)10-6-9(13(20)21)17-14-15-7-16-18(10)14/h3-7,10,19H,2H2,1H3,(H,20,21)(H,15,16,17)/t10-/m1/s1.

What are the key properties of (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid?

(7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-ethoxy-4-hydroxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136882532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).