4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H16N4O2 — CID 50908728

IUPAC4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(-c2ccccc2)cn(CCCCO)c2ncnn12
InChIInChI=1S/C15H16N4O2/c20-9-5-4-8-18-10-13(12-6-2-1-3-7-12)14(21)19-15(18)16-11-17-19/h1-3,6-7,10-11,20H,4-5,8-9H2
InChIKeySXWDRLLRUYCIAK-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.33
Rot. Bonds5

About 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50908728) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID50908728
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(-c2ccccc2)cn(CCCCO)c2ncnn12
InChIInChI=1S/C15H16N4O2/c20-9-5-4-8-18-10-13(12-6-2-1-3-7-12)14(21)19-15(18)16-11-17-19/h1-3,6-7,10-11,20H,4-5,8-9H2
InChIKeySXWDRLLRUYCIAK-UHFFFAOYSA-N
XLogP1.33
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50908728) is 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1c(-c2ccccc2)cn(CCCCO)c2ncnn12.
What is the InChIKey of 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SXWDRLLRUYCIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c20-9-5-4-8-18-10-13(12-6-2-1-3-7-12)14(21)19-15(18)16-11-17-19/h1-3,6-7,10-11,20H,4-5,8-9H2.
What are the key properties of 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 284.32 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50908728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).