2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C13H20N4O — CID 2207844

IUPAC2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C13H20N4O/c1-3-4-5-6-7-8-11-15-13-14-10(2)9-12(18)17(13)16-11/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyWBNLLJVANRKUSP-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.24
Rot. Bonds6

About 2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 2207844) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID2207844
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCCCCc1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C13H20N4O/c1-3-4-5-6-7-8-11-15-13-14-10(2)9-12(18)17(13)16-11/h9H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyWBNLLJVANRKUSP-UHFFFAOYSA-N
XLogP2.24
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.24
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-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 2207844) is 2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCCCCc1nc2nc(C)cc(=O)n2[nH]1.
What is the InChIKey of 2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WBNLLJVANRKUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-4-5-6-7-8-11-15-13-14-10(2)9-12(18)17(13)16-11/h9H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 248.33 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 2207844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).