5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C23H24N4O3 — CID 51352772

IUPAC5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1OC(C)(C)COCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C23H24N4O3/c1-16-9-7-8-12-19(16)30-23(2,3)15-29-14-18-13-20(28)27-22(24-18)25-21(26-27)17-10-5-4-6-11-17/h4-13H,14-15H2,1-3H3,(H,24,25,26)
InChIKeyLYPSZCBOFSYBBM-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.77
Rot. Bonds7

About 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 51352772) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID51352772
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1ccccc1OC(C)(C)COCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C23H24N4O3/c1-16-9-7-8-12-19(16)30-23(2,3)15-29-14-18-13-20(28)27-22(24-18)25-21(26-27)17-10-5-4-6-11-17/h4-13H,14-15H2,1-3H3,(H,24,25,26)
InChIKeyLYPSZCBOFSYBBM-UHFFFAOYSA-N
XLogP3.77
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 51352772) is 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1ccccc1OC(C)(C)COCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LYPSZCBOFSYBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-16-9-7-8-12-19(16)30-23(2,3)15-29-14-18-13-20(28)27-22(24-18)25-21(26-27)17-10-5-4-6-11-17/h4-13H,14-15H2,1-3H3,(H,24,25,26).
What are the key properties of 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 404.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-2-(2-methylphenoxy)propoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51352772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).