1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one

C9H12N4O — CID 78954887

IUPAC1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C9H12N4O/c1-2-3-9(14)12-4-5-13-7-10-11-8(13)6-12/h2-3,7H,4-6H2,1H3
InChIKeyUEKVUYGSBQTJOR-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.20
Rot. Bonds1

About 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one

1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one (PubChem CID 78954887) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one
PubChem CID78954887
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CCn2cnnc2C1
InChIInChI=1S/C9H12N4O/c1-2-3-9(14)12-4-5-13-7-10-11-8(13)6-12/h2-3,7H,4-6H2,1H3
InChIKeyUEKVUYGSBQTJOR-UHFFFAOYSA-N
XLogP0.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one?
The IUPAC name of 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one (CID 78954887) is 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one.
What is the SMILES notation for 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one?
The canonical SMILES for 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one is CC=CC(=O)N1CCn2cnnc2C1.
What is the InChIKey of 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one?
The InChIKey is UEKVUYGSBQTJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-2-3-9(14)12-4-5-13-7-10-11-8(13)6-12/h2-3,7H,4-6H2,1H3.
What are the key properties of 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one?
1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one has a molecular weight of 192.22 g/mol, XLogP of 0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)but-2-en-1-one is sourced from PubChem (CID 78954887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).