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

C11H17N5O — CID 115040817

IUPAC5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1nc2nc(CCN)cc(=O)n2[nH]1
InChIInChI=1S/C11H17N5O/c1-11(2,3)9-14-10-13-7(4-5-12)6-8(17)16(10)15-9/h6H,4-5,12H2,1-3H3,(H,13,14,15)
InChIKeyREFCTIADDCZEGV-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.22
Rot. Bonds2

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

5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 115040817) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID115040817
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)c1nc2nc(CCN)cc(=O)n2[nH]1
InChIInChI=1S/C11H17N5O/c1-11(2,3)9-14-10-13-7(4-5-12)6-8(17)16(10)15-9/h6H,4-5,12H2,1-3H3,(H,13,14,15)
InChIKeyREFCTIADDCZEGV-UHFFFAOYSA-N
XLogP0.22
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 115040817) is 5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)(C)c1nc2nc(CCN)cc(=O)n2[nH]1.
What is the InChIKey of 5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is REFCTIADDCZEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-11(2,3)9-14-10-13-7(4-5-12)6-8(17)16(10)15-9/h6H,4-5,12H2,1-3H3,(H,13,14,15).
What are the key properties of 5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 235.29 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-2-tert-butyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 115040817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).