4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one

C26H24F4N6O2 — CID 123690598

About 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 123690598) has the molecular formula C26H24F4N6O2 and a molecular weight of 528.51 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

• Compound Name: 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one
• PubChem CID: 123690598
• Molecular Formula: C26H24F4N6O2
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.19
• IUPAC Name: 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one
• SMILES: C=CCC1c2nnc(C(F)(F)F)n2C(C)CN1C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
• InChI: InChI=1S/C26H24F4N6O2/c1-3-6-21-22-32-34-25(26(28,29)30)36(22)14(2)13-35(21)24(38)18-11-15(9-10-19(18)27)12-20-16-7-4-5-8-17(16)23(37)33-31-20/h3-5,7-11,14,21,24,38H,1,6,12-13H2,2H3,(H,33,37)
• InChIKey: SBQKTDYNMSEJMJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one?

The IUPAC name of 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one (CID 123690598) is 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one.

What is the SMILES notation for 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one?

The canonical SMILES for 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one is C=CCC1c2nnc(C(F)(F)F)n2C(C)CN1C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.

What is the InChIKey of 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one?

The InChIKey is SBQKTDYNMSEJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N6O2/c1-3-6-21-22-32-34-25(26(28,29)30)36(22)14(2)13-35(21)24(38)18-11-15(9-10-19(18)27)12-20-16-7-4-5-8-17(16)23(37)33-31-20/h3-5,7-11,14,21,24,38H,1,6,12-13H2,2H3,(H,33,37).

What are the key properties of 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one?

4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 528.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-fluoro-3-[hydroxy-[5-methyl-8-prop-2-enyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 123690598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).