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N-Propyl Triazoline - Positive - Negative

Compound Details

Compound name: N-Propyl triazoline

Molecular formula: C5H11N3

Average mass: 113.095

SMILES formula: CCCN1CCN=N1

In Silico Assessment 

The compound was assessed* using the ICH M7 functionality in Nexus (version 2.1.0) which contains the expert rule-based system Derek Nexus (version 5.0.1) and the statistical-based system Sarah Nexus (version 2.0.1). The following predictions were observed:

 

 

 

 

 

 

* The compound was assessed for mutagenicity in vitro only.

Mapping this onto Lhasa's Decision Matrix:

Uncertain

Likely to conclude positive without strong evidence to overturn a positive prediction. 

Prediction Details:

The following prediction details were gathered:

  • Derek Nexus – Positive (plausible) prediction based on alert 842: Triazoline.
  • Sarah Nexus – Negative with a Moderate (20%) confidence.

Derek Nexus Comments for alert 842:

"The mutagenic activity of triazolines is likely to be promoted by the formation of an electrophilic species. 1-Alkyltriazolines decompose readily in aqueous solution forming electrophilic 1-alkylaziridines from reactive aminoethyldiazonium ion intermediates. Similarly, 1-alkyltriazolines have also been shown to decompose to 1-alkylaziridines [Heine and Tomalia]." 

Expert review:

Derek nexus

  • The examples in the Derek alert are similar to N-propyl triazoline and hence relevant.
  • A plausible mechanism for the mutagenic activity of alkyltriazolines is described in the comments section.

Sarah Nexus

  • Sarah has only a single hypothesis and the supporting examples are structurally dissimilar to the query compound.

Expert call:

Having reviewed all the data, the following call has been suggested:

Positive – Derek Nexus fires an alert which is supported by structurally similar examples. The training examples provided by Sarah Nexus are not relevant to the query compound and without further data to overturn it, the positive call from Derek Nexus should be upheld.

 

 

 

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