2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H14N4O — CID 3905946

IUPAC2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C18H14N4O/c23-17-12-15(14-9-5-2-6-10-14)19-18-20-16(21-22(17)18)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20,21)
InChIKeyJCSWJRPKGNJAPV-UHFFFAOYSA-N
MW302.34 g/mol
LogP2.68
Rot. Bonds3

About 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 3905946) has the molecular formula C18H14N4O and a molecular weight of 302.34 g/mol. Its IUPAC name is 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID3905946
Molecular FormulaC18H14N4O
Molecular Weight302.34 g/mol
Exact Mass302.12
IUPAC Name2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccccc2)nc2nc(Cc3ccccc3)[nH]n12
InChIInChI=1S/C18H14N4O/c23-17-12-15(14-9-5-2-6-10-14)19-18-20-16(21-22(17)18)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20,21)
InChIKeyJCSWJRPKGNJAPV-UHFFFAOYSA-N
XLogP2.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 3905946) is 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccccc2)nc2nc(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JCSWJRPKGNJAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O/c23-17-12-15(14-9-5-2-6-10-14)19-18-20-16(21-22(17)18)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,19,20,21).
What are the key properties of 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 302.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3905946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).