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

C12H18N4O3 — CID 66274315

IUPAC2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCOC(CCn1nc2cnccn2c1=O)OCC
InChIInChI=1S/C12H18N4O3/c1-3-18-11(19-4-2)5-7-16-12(17)15-8-6-13-9-10(15)14-16/h6,8-9,11H,3-5,7H2,1-2H3
InChIKeySJGKIOWTCKDWIU-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.68
Rot. Bonds7

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

2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66274315) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66274315
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCCOC(CCn1nc2cnccn2c1=O)OCC
InChIInChI=1S/C12H18N4O3/c1-3-18-11(19-4-2)5-7-16-12(17)15-8-6-13-9-10(15)14-16/h6,8-9,11H,3-5,7H2,1-2H3
InChIKeySJGKIOWTCKDWIU-UHFFFAOYSA-N
XLogP0.68
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66274315) is 2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CCOC(CCn1nc2cnccn2c1=O)OCC.
What is the InChIKey of 2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is SJGKIOWTCKDWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-18-11(19-4-2)5-7-16-12(17)15-8-6-13-9-10(15)14-16/h6,8-9,11H,3-5,7H2,1-2H3.
What are the key properties of 2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 266.30 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxypropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66274315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).