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

C21H20N4O2 — CID 51352638

IUPAC2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC[C@H](OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)c1ccccc1
InChIInChI=1S/C21H20N4O2/c1-2-18(15-9-5-3-6-10-15)27-14-17-13-19(26)25-21(22-17)23-20(24-25)16-11-7-4-8-12-16/h3-13,18H,2,14H2,1H3,(H,22,23,24)/t18-/m0/s1
InChIKeyLEXIEOACFYBOSH-SFHVURJKSA-N
MW360.42 g/mol
LogP3.75
Rot. Bonds6

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

2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 51352638) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID51352638
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC[C@H](OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)c1ccccc1
InChIInChI=1S/C21H20N4O2/c1-2-18(15-9-5-3-6-10-15)27-14-17-13-19(26)25-21(22-17)23-20(24-25)16-11-7-4-8-12-16/h3-13,18H,2,14H2,1H3,(H,22,23,24)/t18-/m0/s1
InChIKeyLEXIEOACFYBOSH-SFHVURJKSA-N
XLogP3.75
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 51352638) is 2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC[C@H](OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1)c1ccccc1.
What is the InChIKey of 2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LEXIEOACFYBOSH-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-2-18(15-9-5-3-6-10-15)27-14-17-13-19(26)25-21(22-17)23-20(24-25)16-11-7-4-8-12-16/h3-13,18H,2,14H2,1H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of 2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 360.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[(1S)-1-phenylpropoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 51352638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).