2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C11H17N5O — CID 66271317

IUPAC2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(CN)CCn1nc2cnccn2c1=O
InChIInChI=1S/C11H17N5O/c1-11(2,8-12)3-5-16-10(17)15-6-4-13-7-9(15)14-16/h4,6-7H,3,5,8,12H2,1-2H3
InChIKeyBVIQLKXEGAIJOG-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.27
Rot. Bonds4

About 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271317) has the molecular formula C11H17N5O and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271317
Molecular FormulaC11H17N5O
Molecular Weight235.29 g/mol
Exact Mass235.14
IUPAC Name2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(CN)CCn1nc2cnccn2c1=O
InChIInChI=1S/C11H17N5O/c1-11(2,8-12)3-5-16-10(17)15-6-4-13-7-9(15)14-16/h4,6-7H,3,5,8,12H2,1-2H3
InChIKeyBVIQLKXEGAIJOG-UHFFFAOYSA-N
XLogP0.27
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271317) is 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(CN)CCn1nc2cnccn2c1=O.
What is the InChIKey of 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is BVIQLKXEGAIJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O/c1-11(2,8-12)3-5-16-10(17)15-6-4-13-7-9(15)14-16/h4,6-7H,3,5,8,12H2,1-2H3.
What are the key properties of 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 235.29 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).