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

C17H20N4O — CID 155534122

IUPAC2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C17H20N4O/c1-2-3-4-8-11-15-19-17-18-14(12-16(22)21(17)20-15)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,18,19,20)
InChIKeyOPKFOVQDQHXCPZ-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.21
Rot. Bonds6

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

2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155534122) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155534122
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C17H20N4O/c1-2-3-4-8-11-15-19-17-18-14(12-16(22)21(17)20-15)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,18,19,20)
InChIKeyOPKFOVQDQHXCPZ-UHFFFAOYSA-N
XLogP3.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.21
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-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155534122) is 2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCCc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OPKFOVQDQHXCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-2-3-4-8-11-15-19-17-18-14(12-16(22)21(17)20-15)13-9-6-5-7-10-13/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,18,19,20).
What are the key properties of 2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 296.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155534122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).