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

C9H12N4O2 — CID 66271761

IUPAC2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCCO)nc2cnccn12
InChIInChI=1S/C9H12N4O2/c14-6-2-1-4-13-9(15)12-5-3-10-7-8(12)11-13/h3,5,7,14H,1-2,4,6H2
InChIKeyCUHIADMIDJHOLQ-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.34
Rot. Bonds4

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

2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271761) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271761
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCCO)nc2cnccn12
InChIInChI=1S/C9H12N4O2/c14-6-2-1-4-13-9(15)12-5-3-10-7-8(12)11-13/h3,5,7,14H,1-2,4,6H2
InChIKeyCUHIADMIDJHOLQ-UHFFFAOYSA-N
XLogP-0.34
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
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 2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271761) is 2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CCCCO)nc2cnccn12.
What is the InChIKey of 2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is CUHIADMIDJHOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c14-6-2-1-4-13-9(15)12-5-3-10-7-8(12)11-13/h3,5,7,14H,1-2,4,6H2.
What are the key properties of 2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 208.22 g/mol, XLogP of -0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).