5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H21N5O2 — CID 53003211

IUPAC5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C21H21N5O2/c27-12-11-25(14-16-7-3-1-4-8-16)15-18-13-19(28)26-21(22-18)23-20(24-26)17-9-5-2-6-10-17/h1-10,13,27H,11-12,14-15H2,(H,22,23,24)
InChIKeyMPERGHDRAADARY-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.08
Rot. Bonds7

About 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53003211) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53003211
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C21H21N5O2/c27-12-11-25(14-16-7-3-1-4-8-16)15-18-13-19(28)26-21(22-18)23-20(24-26)17-9-5-2-6-10-17/h1-10,13,27H,11-12,14-15H2,(H,22,23,24)
InChIKeyMPERGHDRAADARY-UHFFFAOYSA-N
XLogP2.08
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53003211) is 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN(CCO)Cc2ccccc2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MPERGHDRAADARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-12-11-25(14-16-7-3-1-4-8-16)15-18-13-19(28)26-21(22-18)23-20(24-26)17-9-5-2-6-10-17/h1-10,13,27H,11-12,14-15H2,(H,22,23,24).
What are the key properties of 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 375.43 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(2-hydroxyethyl)amino]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53003211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).