2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C8H12N4O2 — CID 89164233

IUPAC2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CC2CO2)nc2n1CCNC2
InChIInChI=1S/C8H12N4O2/c13-8-11-2-1-9-3-7(11)10-12(8)4-6-5-14-6/h6,9H,1-5H2
InChIKeyADEPSOFDBSZJIQ-UHFFFAOYSA-N
MW196.21 g/mol
LogP-1.45
Rot. Bonds2

About 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 89164233) has the molecular formula C8H12N4O2 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID89164233
Molecular FormulaC8H12N4O2
Molecular Weight196.21 g/mol
Exact Mass196.10
IUPAC Name2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CC2CO2)nc2n1CCNC2
InChIInChI=1S/C8H12N4O2/c13-8-11-2-1-9-3-7(11)10-12(8)4-6-5-14-6/h6,9H,1-5H2
InChIKeyADEPSOFDBSZJIQ-UHFFFAOYSA-N
XLogP-1.45
TPSA64.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-1.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 89164233) is 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CC2CO2)nc2n1CCNC2.
What is the InChIKey of 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is ADEPSOFDBSZJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2/c13-8-11-2-1-9-3-7(11)10-12(8)4-6-5-14-6/h6,9H,1-5H2.
What are the key properties of 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 196.21 g/mol, XLogP of -1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 89164233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).