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

C11H16N4O2 — CID 66272412

IUPAC2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)C(O)Cn1nc2cnccn2c1=O
InChIInChI=1S/C11H16N4O2/c1-11(2,3)8(16)7-15-10(17)14-5-4-12-6-9(14)13-15/h4-6,8,16H,7H2,1-3H3
InChIKeyPFDMHDCHBRGLPC-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.30
Rot. Bonds2

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

2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66272412) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66272412
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(C)(C)C(O)Cn1nc2cnccn2c1=O
InChIInChI=1S/C11H16N4O2/c1-11(2,3)8(16)7-15-10(17)14-5-4-12-6-9(14)13-15/h4-6,8,16H,7H2,1-3H3
InChIKeyPFDMHDCHBRGLPC-UHFFFAOYSA-N
XLogP0.30
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66272412) is 2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(C)(C)C(O)Cn1nc2cnccn2c1=O.
What is the InChIKey of 2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is PFDMHDCHBRGLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-11(2,3)8(16)7-15-10(17)14-5-4-12-6-9(14)13-15/h4-6,8,16H,7H2,1-3H3.
What are the key properties of 2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 236.27 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3,3-dimethylbutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66272412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).