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

C8H9ClN4O — CID 66273038

IUPAC2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCCl)nc2cnccn12
InChIInChI=1S/C8H9ClN4O/c9-2-1-4-13-8(14)12-5-3-10-6-7(12)11-13/h3,5-6H,1-2,4H2
InChIKeyNPLQDLCIVZFITH-UHFFFAOYSA-N
MW212.64 g/mol
LogP0.52
Rot. Bonds3

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

2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66273038) has the molecular formula C8H9ClN4O and a molecular weight of 212.64 g/mol. Its IUPAC name is 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66273038
Molecular FormulaC8H9ClN4O
Molecular Weight212.64 g/mol
Exact Mass212.05
IUPAC Name2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCCl)nc2cnccn12
InChIInChI=1S/C8H9ClN4O/c9-2-1-4-13-8(14)12-5-3-10-6-7(12)11-13/h3,5-6H,1-2,4H2
InChIKeyNPLQDLCIVZFITH-UHFFFAOYSA-N
XLogP0.52
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.64
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 68675530
2-[(E)-4-chlorobut-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66271967
2-(3-Chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272393
2-(4-Chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272395
2-(3-Azidopropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272409
2-(5-Chloropentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272818
2-(2-Chloroethyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66272819
2-(5-Chloro-3-methylpentyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66273036
2-(6-Chlorohexyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66273463
2-(4-Chlorobut-2-enyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 77120121
2-[2-(Chloromethyl)prop-2-enyl]-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 103065815
2-Chloro-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)propanenitrile
CID 104308705

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66273038) is 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CCCCl)nc2cnccn12.
What is the InChIKey of 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is NPLQDLCIVZFITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O/c9-2-1-4-13-8(14)12-5-3-10-6-7(12)11-13/h3,5-6H,1-2,4H2.
What are the key properties of 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 212.64 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66273038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).