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

C17H22N4O — CID 53329065

IUPAC4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCCCN1C(=O)CC(c2ccccc2)n2ncnc21
InChIInChI=1S/C17H22N4O/c1-2-3-4-8-11-20-16(22)12-15(14-9-6-5-7-10-14)21-17(20)18-13-19-21/h5-7,9-10,13,15H,2-4,8,11-12H2,1H3
InChIKeyLWNZRVANYVTMIR-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.18
Rot. Bonds6

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

4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 53329065) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID53329065
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCCCCN1C(=O)CC(c2ccccc2)n2ncnc21
InChIInChI=1S/C17H22N4O/c1-2-3-4-8-11-20-16(22)12-15(14-9-6-5-7-10-14)21-17(20)18-13-19-21/h5-7,9-10,13,15H,2-4,8,11-12H2,1H3
InChIKeyLWNZRVANYVTMIR-UHFFFAOYSA-N
XLogP3.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.18
H-Bond Donors ≤ 50
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 4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 53329065) is 4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCCCCN1C(=O)CC(c2ccccc2)n2ncnc21.
What is the InChIKey of 4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is LWNZRVANYVTMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-2-3-4-8-11-20-16(22)12-15(14-9-6-5-7-10-14)21-17(20)18-13-19-21/h5-7,9-10,13,15H,2-4,8,11-12H2,1H3.
What are the key properties of 4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 298.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-7-phenyl-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 53329065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).