2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

C9H9ClN4O — CID 66271967

IUPAC2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(C/C=C/CCl)nc2cnccn12
InChIInChI=1S/C9H9ClN4O/c10-3-1-2-5-14-9(15)13-6-4-11-7-8(13)12-14/h1-2,4,6-7H,3,5H2/b2-1+
InChIKeyZCBHFYUKZJPUJN-OWOJBTEDSA-N
MW224.65 g/mol
LogP0.69
Rot. Bonds3

About 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one

2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66271967) has the molecular formula C9H9ClN4O and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66271967
Molecular FormulaC9H9ClN4O
Molecular Weight224.65 g/mol
Exact Mass224.05
IUPAC Name2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(C/C=C/CCl)nc2cnccn12
InChIInChI=1S/C9H9ClN4O/c10-3-1-2-5-14-9(15)13-6-4-11-7-8(13)12-14/h1-2,4,6-7H,3,5H2/b2-1+
InChIKeyZCBHFYUKZJPUJN-OWOJBTEDSA-N
XLogP0.69
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66271967) is 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(C/C=C/CCl)nc2cnccn12.
What is the InChIKey of 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is ZCBHFYUKZJPUJN-OWOJBTEDSA-N. The full InChI is InChI=1S/C9H9ClN4O/c10-3-1-2-5-14-9(15)13-6-4-11-7-8(13)12-14/h1-2,4,6-7H,3,5H2/b2-1+.
What are the key properties of 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 224.65 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66271967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).