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

C17H19ClN4O — CID 155514910

IUPAC5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C17H19ClN4O/c1-2-3-4-5-6-15-20-17-19-14(11-16(23)22(17)21-15)12-7-9-13(18)10-8-12/h7-11H,2-6H2,1H3,(H,19,20,21)
InChIKeyKMFLBMIWAPYCHY-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.86
Rot. Bonds6

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

5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 155514910) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID155514910
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1
InChIInChI=1S/C17H19ClN4O/c1-2-3-4-5-6-15-20-17-19-14(11-16(23)22(17)21-15)12-7-9-13(18)10-8-12/h7-11H,2-6H2,1H3,(H,19,20,21)
InChIKeyKMFLBMIWAPYCHY-UHFFFAOYSA-N
XLogP3.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.86
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-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 155514910) is 5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCCc1nc2nc(-c3ccc(Cl)cc3)cc(=O)n2[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KMFLBMIWAPYCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-2-3-4-5-6-15-20-17-19-14(11-16(23)22(17)21-15)12-7-9-13(18)10-8-12/h7-11H,2-6H2,1H3,(H,19,20,21).
What are the key properties of 5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 330.82 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-hexyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155514910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).