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

C9H11ClN4O — CID 66272393

IUPAC2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(CCl)Cn1nc2cnccn2c1=O
InChIInChI=1S/C9H11ClN4O/c1-7(4-10)6-14-9(15)13-3-2-11-5-8(13)12-14/h2-3,5,7H,4,6H2,1H3
InChIKeyCJMKVCRIPKIRAD-UHFFFAOYSA-N
MW226.67 g/mol
LogP0.77
Rot. Bonds3

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

2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (PubChem CID 66272393) has the molecular formula C9H11ClN4O and a molecular weight of 226.67 g/mol. Its IUPAC name is 2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
PubChem CID66272393
Molecular FormulaC9H11ClN4O
Molecular Weight226.67 g/mol
Exact Mass226.06
IUPAC Name2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one
SMILESCC(CCl)Cn1nc2cnccn2c1=O
InChIInChI=1S/C9H11ClN4O/c1-7(4-10)6-14-9(15)13-3-2-11-5-8(13)12-14/h2-3,5,7H,4,6H2,1H3
InChIKeyCJMKVCRIPKIRAD-UHFFFAOYSA-N
XLogP0.77
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.67
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The IUPAC name of 2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one (CID 66272393) is 2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one.
What is the SMILES notation for 2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The canonical SMILES for 2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is CC(CCl)Cn1nc2cnccn2c1=O.
What is the InChIKey of 2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
The InChIKey is CJMKVCRIPKIRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O/c1-7(4-10)6-14-9(15)13-3-2-11-5-8(13)12-14/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one?
2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one has a molecular weight of 226.67 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylpropyl)-[1,2,4]triazolo[4,3-a]pyrazin-3-one is sourced from PubChem (CID 66272393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).