Pesticides Single Component Standards
| Canonical Smiles | CCNC1=NC(=NC(=N1)OC)NC(C)C |
|---|---|
| IUPAC Name | 4-N-ethyl-6-methoxy-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine |
| InChIKey | PXWUKZGIHQRDHL-UHFFFAOYSA-N |
| INCHI | 1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) |
| Isomeric SMILES | CCNC1=NC(=NC(=N1)OC)NC(C)C |
| Molecular Weight | 211.26 |
| Reaxy-Rn | 613098 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=613098&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Triazines |
| Subclass | Aminotriazines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,3,5-triazine-2,4-diamines |
| Alternative Parents | 2-methoxy-1,3,5-triazines Secondary alkylarylamines N-aliphatic s-triazines Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 2,4-diamine-s-triazine - 2-methoxy-1,3,5-triazine - Alkoxy-s-triazine - Alkyl aryl ether - Secondary aliphatic/aromatic amine - N-aliphatic s-triazine - 1,3,5-triazine - Heteroaromatic compound - Ether - Secondary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups. |
| External Descriptors | Triazine herbicides |
| Melt Point(°C) | 94～96℃ |
|---|---|
| Molecular Weight | 211.260 g/mol |
| XLogP3 | 2.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Exact Mass | 211.143 Da |
| Monoisotopic Mass | 211.143 Da |
| Topological Polar Surface Area | 72.000 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 178.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Yuze Xie, Mingwei Wang, Xi Chen, Shufen Wang, Dandan Han, Yehong Han, Hongyuan Yan. (2019) 3-Aminophenol-glyoxylic acid resin for the determination of triazine herbicides in tomatoes. ANALYTICA CHIMICA ACTA, [PMID:30926030] [10.1016/j.aca.2019.01.062] |
| 2. Li Liang, Xinghua Wang, Ying Sun, Pinyi Ma, Xinpei Li, Huilan Piao, Yanxiao Jiang, Daqian Song. (2017) Magnetic solid-phase extraction of triazine herbicides from rice using metal-organic framework MIL-101(Cr) functionalized magnetic particles. TALANTA, [PMID:29310269] [10.1016/j.talanta.2017.11.017] |
| 3. Li Xinpei, Wang Yuanpeng, Sun Qun, Xu Bo, Yang Zhaoqing, Wang Xinghua. (2016) Molecularly Imprinted Dispersive Solid-Phase Extraction for the Determination of Triazine Herbicides in Grape Seeds by High-Performance Liquid Chromatography. JOURNAL OF CHROMATOGRAPHIC SCIENCE, 54 (5): (871-877). [PMID:27013667] [10.1093/chromsci/bmw018] |
| 4. Yang Xu, Jingyi Bao, Yuhan Ning, Weiping Wang, Ai-jun Wang, Jiu-ju Feng. (2024) Porous poly(bismaleimide-co-divinylbenzene) microspheres as dispersive solid-phase extraction adsorbent coupled to high-performance liquid chromatography for the determination of triazine herbicide residues in vegetable samples. JOURNAL OF SEPARATION SCIENCE, 47 (5): (2300746). [PMID:38471966] [10.1002/jssc.202300746] |
G1823095