7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

C16H19FN4O3 — CID 122046534

About 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid

7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (PubChem CID 122046534) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
• PubChem CID: 122046534
• Molecular Formula: C16H19FN4O3
• Molecular Weight: 334.35 g/mol
• Exact Mass: 334.14
• IUPAC Name: 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid
• SMILES: CCOc1ccc(CN2Cc3nnc(C)n3CC2C(=O)O)cc1F
• InChI: InChI=1S/C16H19FN4O3/c1-3-24-14-5-4-11(6-12(14)17)7-20-9-15-19-18-10(2)21(15)8-13(20)16(22)23/h4-6,13H,3,7-9H2,1-2H3,(H,22,23)
• InChIKey: CTNRHMQMDFVTCX-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.35
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

The IUPAC name of 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid (CID 122046534) is 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid.

What is the SMILES notation for 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

The canonical SMILES for 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is CCOc1ccc(CN2Cc3nnc(C)n3CC2C(=O)O)cc1F.

What is the InChIKey of 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

The InChIKey is CTNRHMQMDFVTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-3-24-14-5-4-11(6-12(14)17)7-20-9-15-19-18-10(2)21(15)8-13(20)16(22)23/h4-6,13H,3,7-9H2,1-2H3,(H,22,23).

What are the key properties of 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid?

7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-ethoxy-3-fluorophenyl)methyl]-3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 122046534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).