2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C16H20N4O — CID 502191

IUPAC2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCCc1nc2n(n1)C(c1ccccc1)CC(=O)N2
InChIInChI=1S/C16H20N4O/c1-2-3-5-10-14-17-16-18-15(21)11-13(20(16)19-14)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,17,18,19,21)
InChIKeyWQFHCIHPELOVLT-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.94
Rot. Bonds5

About 2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 502191) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID502191
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCCc1nc2n(n1)C(c1ccccc1)CC(=O)N2
InChIInChI=1S/C16H20N4O/c1-2-3-5-10-14-17-16-18-15(21)11-13(20(16)19-14)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,17,18,19,21)
InChIKeyWQFHCIHPELOVLT-UHFFFAOYSA-N
XLogP2.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.94
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-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 502191) is 2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCCCc1nc2n(n1)C(c1ccccc1)CC(=O)N2.
What is the InChIKey of 2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is WQFHCIHPELOVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-2-3-5-10-14-17-16-18-15(21)11-13(20(16)19-14)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,17,18,19,21).
What are the key properties of 2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 284.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 502191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).