Amitrole
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Basic Info
| Common Name | Amitrole(F05752) |
| 2D Structure | |
| FRCD ID | F05752 |
| CAS Number | 61-82-5 |
| PubChem CID | 1639 |
| Formula | C2H4N4 |
| IUPAC Name | 1H-1,2,4-triazol-5-amine |
| InChI Key | KLSJWNVTNUYHDU-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) |
| Canonical SMILES | C1=NNC(=N1)N |
| Isomeric SMILES | C1=NNC(=N1)N |
| Synonyms |
Aminotriazole
3-amino-1,2,4-triazole
Amitrole
61-82-5
4H-1,2,4-triazol-3-amine
1H-1,2,4-Triazol-3-amine
Amitrol
1H-1,2,4-Triazol-5-amine
Amerol
Amizol
|
| Classifies |
Veterinary Drug
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triazoles |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 84.082 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Complexity | 44.8 |
| Monoisotopic Mass | 84.044 |
| Exact Mass | 84.044 |
| XLogP | -0.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9573 |
| Human Intestinal Absorption | HIA+ | 0.9904 |
| Caco-2 Permeability | Caco2+ | 0.5946 |
| P-glycoprotein Substrate | Non-substrate | 0.8041 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9584 |
| Non-inhibitor | 0.9662 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8054 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5789 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9160 |
| CYP450 2D6 Substrate | Non-substrate | 0.8638 |
| CYP450 3A4 Substrate | Non-substrate | 0.8075 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8809 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9479 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9607 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9657 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9464 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9554 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9097 |
| Non-inhibitor | 0.9675 | |
| AMES Toxicity | Non AMES toxic | 0.7291 |
| Carcinogens | Non-carcinogens | 0.8327 |
| Fish Toxicity | High FHMT | 0.7237 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7892 |
| Honey Bee Toxicity | Low HBT | 0.7750 |
| Biodegradation | Not ready biodegradable | 0.9887 |
| Acute Oral Toxicity | III | 0.6185 |
| Carcinogenicity (Three-class) | Danger | 0.5791 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0376 | LogS |
| Caco-2 Permeability | 0.9018 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0189 | LD50, mol/kg |
| Fish Toxicity | 2.1639 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1341 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Swedes | Britain | 0.01mg/kg | |||
| Lupins | Britain | 0.01mg/kg | |||
| Wild Berries & Wild Fruit | Britain | 0.01mg/kg | |||
| Cranberries | Britain | 0.01mg/kg | |||
| Other Tree Nuts (Shelled Or Unshelled) | Britain | 0.01mg/kg | |||
| Other Cereals Do Not Include Rice | Britain | 0.01mg/kg | |||
| Rice | Britain | 0.01mg/kg | |||
| Millet | Britain | 0.01mg/kg | |||
| Buckwheat | Britain | 0.01mg/kg | |||
| Maize | Britain | 0.01mg/kg | |||
| Triticale | Britain | 0.01mg/kg | |||
| Oats | Britain | 0.01mg/kg | |||
| Sorghum | Britain | 0.01mg/kg | |||
| Barley | Britain | 0.01mg/kg | |||
| Rye | Britain | 0.01mg/kg | |||
| Wheat | Britain | 0.01mg/kg | |||
| Hop | Britain | 0.02mg/kg | |||
| Tea | Britain | 0.02mg/kg | |||
| Ware Potatoes | Britain | 0.01mg/kg | |||
| Early Potatoes | Britain | 0.01mg/kg |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Rapid determination of polar pesticides and plant growth regulators in fruits andvegetables by liquid chromatography/tandem mass spectrometry. | J Environ Sci Health B | 2018 May 22:1-10 | 29787687 |
| Determination of a broad spectrum of endocrine-disrupting pesticides in fishsamples by UHPLC-MS/MS using the pass-through cleanup approach. | J Sep Sci | 2017 Mar | 28098419 |
| Multi-residue analysis of pesticides, plant hormones, veterinary drugs and mycotoxins using HILIC chromatography - MS/MS in various food matrices. | Anal Chim Acta | 2016 Oct 26 | 27720116 |
| [The change of cancer-related genes expression profile in Nthy-ori-3-1 cellinduced by the pesticide amitrole]. | Wei Sheng Yan Jiu | 2016 Jul | 29903322 |
| Rapid detection of pesticides not amenable to multi-residue methods by flowinjection-tandem mass spectrometry. | Anal Bioanal Chem | 2014 Nov | 24518902 |
| Carotenoid inhibitors reduce strigolactone production and Striga hermonthicainfection in rice. | Arch Biochem Biophys | 2010 Dec 1 | 20732294 |
| Kidney structure in hypothyroidism. | Am J Pathol | 1983 Oct | 6624877 |