2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H15F3N4O3 — CID 91362366

About 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91362366) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 91362366
• Molecular Formula: C19H15F3N4O3
• Molecular Weight: 404.35 g/mol
• Exact Mass: 404.11
• IUPAC Name: 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: O=c1cc(COC2=CC=CCC2OC(F)(F)F)nc2nc(-c3ccccc3)[nH]n12
• InChI: InChI=1S/C19H15F3N4O3/c20-19(21,22)29-15-9-5-4-8-14(15)28-11-13-10-16(27)26-18(23-13)24-17(25-26)12-6-2-1-3-7-12/h1-8,10,15H,9,11H2,(H,23,24,25)
• InChIKey: PNTDMLQQDFDBDG-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.35
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91362366) is 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COC2=CC=CCC2OC(F)(F)F)nc2nc(-c3ccccc3)[nH]n12.

What is the InChIKey of 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is PNTDMLQQDFDBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c20-19(21,22)29-15-9-5-4-8-14(15)28-11-13-10-16(27)26-18(23-13)24-17(25-26)12-6-2-1-3-7-12/h1-8,10,15H,9,11H2,(H,23,24,25).

What are the key properties of 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 404.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-[[6-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]oxymethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91362366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).