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

C10H15N5O — CID 143995597

IUPAC5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCNCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C10H15N5O/c1-2-3-4-11-6-8-5-9(16)15-10(14-8)12-7-13-15/h5,7,11H,2-4,6H2,1H3,(H,12,13,14)
InChIKeyLKBYOQCDEDOMOX-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.31
Rot. Bonds5

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

5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 143995597) has the molecular formula C10H15N5O and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID143995597
Molecular FormulaC10H15N5O
Molecular Weight221.26 g/mol
Exact Mass221.13
IUPAC Name5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCCCNCc1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C10H15N5O/c1-2-3-4-11-6-8-5-9(16)15-10(14-8)12-7-13-15/h5,7,11H,2-4,6H2,1H3,(H,12,13,14)
InChIKeyLKBYOQCDEDOMOX-UHFFFAOYSA-N
XLogP0.31
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 143995597) is 5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCCCNCc1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of 5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LKBYOQCDEDOMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O/c1-2-3-4-11-6-8-5-9(16)15-10(14-8)12-7-13-15/h5,7,11H,2-4,6H2,1H3,(H,12,13,14).
What are the key properties of 5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 221.26 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylaminomethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 143995597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).