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

C16H18N4O — CID 155534359

IUPAC2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C16H18N4O/c1-2-3-5-10-14-18-16-17-13(11-15(21)20(16)19-14)12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,17,18,19)
InChIKeyHRNSKKIPHCHWTF-UHFFFAOYSA-N
MW282.35 g/mol
LogP2.82
Rot. Bonds5

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

2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155534359) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155534359
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C16H18N4O/c1-2-3-5-10-14-18-16-17-13(11-15(21)20(16)19-14)12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,17,18,19)
InChIKeyHRNSKKIPHCHWTF-UHFFFAOYSA-N
XLogP2.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155534359) is 2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HRNSKKIPHCHWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-2-3-5-10-14-18-16-17-13(11-15(21)20(16)19-14)12-8-6-4-7-9-12/h4,6-9,11H,2-3,5,10H2,1H3,(H,17,18,19).
What are the key properties of 2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 282.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155534359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).