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

C12H9FN4O2 — CID 136832305

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

(7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (PubChem CID 136832305) has the molecular formula C12H9FN4O2 and a molecular weight of 260.23 g/mol. Its IUPAC name is (7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• PubChem CID: 136832305
• Molecular Formula: C12H9FN4O2
• Molecular Weight: 260.23 g/mol
• Exact Mass: 260.07
• IUPAC Name: (7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
• SMILES: O=C(O)C1=C[C@H](c2cccc(F)c2)n2ncnc2N1
• InChI: InChI=1S/C12H9FN4O2/c13-8-3-1-2-7(4-8)10-5-9(11(18)19)16-12-14-6-15-17(10)12/h1-6,10H,(H,18,19)(H,14,15,16)/t10-/m1/s1
• InChIKey: YNGXNRJXBKBTLU-SNVBAGLBSA-N
• XLogP: 1.40
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	260.23
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid (CID 136832305) is (7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid.

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

The canonical SMILES for (7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is O=C(O)C1=C[C@H](c2cccc(F)c2)n2ncnc2N1.

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

The InChIKey is YNGXNRJXBKBTLU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H9FN4O2/c13-8-3-1-2-7(4-8)10-5-9(11(18)19)16-12-14-6-15-17(10)12/h1-6,10H,(H,18,19)(H,14,15,16)/t10-/m1/s1.

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

(7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid has a molecular weight of 260.23 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-(3-fluorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 136832305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).