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

C9H11ClN4O — CID 66272395

IUPAC2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCCCl)nc2cnccn12
InChIInChI=1S/C9H11ClN4O/c10-3-1-2-5-14-9(15)13-6-4-11-7-8(13)12-14/h4,6-7H,1-3,5H2
InChIKeyHFLMYKLQLADCAV-UHFFFAOYSA-N
MW226.67 g/mol
LogP0.91
Rot. Bonds4

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

2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66272395) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66272395
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESO=c1n(CCCCCl)nc2cnccn12
InChIInChI=1S/C9H11ClN4O/c10-3-1-2-5-14-9(15)13-6-4-11-7-8(13)12-14/h4,6-7H,1-3,5H2
InChIKeyHFLMYKLQLADCAV-UHFFFAOYSA-N
XLogP0.91
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(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-(3-Chloropropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 66273038
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
2-Propyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 130841261

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66272395) is 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is O=c1n(CCCCCl)nc2cnccn12.
What is the InChIKey of 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is HFLMYKLQLADCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c10-3-1-2-5-14-9(15)13-6-4-11-7-8(13)12-14/h4,6-7H,1-3,5H2.
What are the key properties of 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 226.67 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66272395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).