5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H17ClN4O — CID 155533537

IUPAC5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C16H17ClN4O/c1-2-3-4-5-14-19-16-18-13(10-15(22)21(16)20-14)11-6-8-12(17)9-7-11/h6-10H,2-5H2,1H3,(H,18,19,20)
InChIKeyIFFXCOZZZIFOAZ-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.47
Rot. Bonds5

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

5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155533537) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155533537
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C16H17ClN4O/c1-2-3-4-5-14-19-16-18-13(10-15(22)21(16)20-14)11-6-8-12(17)9-7-11/h6-10H,2-5H2,1H3,(H,18,19,20)
InChIKeyIFFXCOZZZIFOAZ-UHFFFAOYSA-N
XLogP3.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.47
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 5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155533537) is 5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IFFXCOZZZIFOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c1-2-3-4-5-14-19-16-18-13(10-15(22)21(16)20-14)11-6-8-12(17)9-7-11/h6-10H,2-5H2,1H3,(H,18,19,20).
What are the key properties of 5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 316.79 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-pentyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155533537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).