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

C12H19N5O2 — CID 94672072

IUPAC5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCCNc1nc2nc(C(C)(C)C)cc(=O)n2[nH]1
InChIInChI=1S/C12H19N5O2/c1-12(2,3)8-7-9(18)17-11(14-8)15-10(16-17)13-5-6-19-4/h7H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyOUNXKTIEIBZOHV-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.77
Rot. Bonds4

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

5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 94672072) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID94672072
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOCCNc1nc2nc(C(C)(C)C)cc(=O)n2[nH]1
InChIInChI=1S/C12H19N5O2/c1-12(2,3)8-7-9(18)17-11(14-8)15-10(16-17)13-5-6-19-4/h7H,5-6H2,1-4H3,(H2,13,14,15,16)
InChIKeyOUNXKTIEIBZOHV-UHFFFAOYSA-N
XLogP0.77
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 94672072) is 5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COCCNc1nc2nc(C(C)(C)C)cc(=O)n2[nH]1.
What is the InChIKey of 5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OUNXKTIEIBZOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-12(2,3)8-7-9(18)17-11(14-8)15-10(16-17)13-5-6-19-4/h7H,5-6H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 265.32 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-methoxyethylamino)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 94672072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).