atrazine
CNP0547459.0 · C8H14ClN5 · View on COCONUT ↗
Identifiers
| Name | atrazine |
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| IUPAC Name | 6-chloro-~{N}4-ethyl-~{N}2-isopropyl-1~{H}-1,3,5-triazine-2,4-diimine |
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| COCONUT ID | CNP0547459.0 |
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| InChIKey | MXWJVTOOROXGIU-UHFFFAOYSA-N |
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| InChI | InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) |
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| SMILES | CCN=C1N=C(Cl)NC(=NC(C)C)N1 |
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Properties
| Molecular Formula | C8H14ClN5 |
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| Molecular Weight | 215.69 |
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| Exact Mass | 215.09377 |
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| Log P (ALogP) | 0.62 |
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| TPSA | 69.19 |
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| H-Bond Donors / Acceptors | 2 / 3 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.75 |
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| NP-likeness | -0.80 |
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Classification
| NP Pathway | Alkaloids |
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| NP Superclass | Pseudoalkaloids |
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| NP Class | |
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| Chemical Superclass | Organoheterocyclic compounds |
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| Chemical Class | Triazines |
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| Chemical Subclass | 1,3,5-triazines |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
