N-Propyl Triazoline - Positive - Negative
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 (v2.1) which contains the expert rule-based system Derek Nexus (v5.0) and the statistical-based system Sarah Nexus (v2.0). The following predictions were observed:
Mapping this onto Lhasa's Decision Matrix:
Likely to conclude positive without strong evidence to overturn a positive prediction.
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]."
- 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 has only a single hypothesis and the supporting examples are structurally dissimilar to the query compound.
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.