1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

C20H19FN4O2 — CID 7370351

About 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone

1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (PubChem CID 7370351) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
• PubChem CID: 7370351
• Molecular Formula: C20H19FN4O2
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.15
• IUPAC Name: 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
• SMILES: COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(C)=O)cc1
• InChI: InChI=1S/C20H19FN4O2/c1-13(26)24-18(14-5-9-17(27-2)10-6-14)11-19(25-20(24)22-12-23-25)15-3-7-16(21)8-4-15/h3-10,12,18-19H,11H2,1-2H3/t18-,19-/m1/s1
• InChIKey: PIONEWNMTBYKTG-RTBURBONSA-N
• XLogP: 3.51
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.40
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

The IUPAC name of 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone (CID 7370351) is 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone.

What is the SMILES notation for 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

The canonical SMILES for 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3ncnc3N2C(C)=O)cc1.

What is the InChIKey of 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

The InChIKey is PIONEWNMTBYKTG-RTBURBONSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-13(26)24-18(14-5-9-17(27-2)10-6-14)11-19(25-20(24)22-12-23-25)15-3-7-16(21)8-4-15/h3-10,12,18-19H,11H2,1-2H3/t18-,19-/m1/s1.

What are the key properties of 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone?

1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone has a molecular weight of 366.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R,7R)-7-(4-fluorophenyl)-5-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 7370351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).