Cafenstrole
(right click,save link as to download,it is a temp file,please download as soon as possible, you can also use CTRL+S to save the whole html page)
Basic Info
| Common Name | Cafenstrole(F05737) |
| 2D Structure | |
| FRCD ID | F05737 |
| CAS Number | 125306-83-4 |
| PubChem CID | 195429 |
| Formula | C16H22N4O3S |
| IUPAC Name | N,N-diethyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole-1-carboxamide |
| InChI Key | HFEJHAAIJZXXRE-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3 |
| Canonical SMILES | CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C |
| Isomeric SMILES | CCN(CC)C(=O)N1C=NC(=N1)S(=O)(=O)C2=C(C=C(C=C2C)C)C |
| Synonyms |
N,N-Diethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide
Cafenstrole
125306-83-4
UNII-II8JP4LY7A
II8JP4LY7A
CHEBI:81787
HFEJHAAIJZXXRE-UHFFFAOYSA-N
N,N-diethyl-3-(2,4,6-trimethylphenyl)sulfonyl-1,2,4-triazole-1-carboxamide
1H-1,2,4-Triazole-1-carboxamide,N,N-diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]-
Cafenstrole [ISO]
|
| Classifies |
Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonyl compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonyl compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Benzenesulfonyl group - Azole - Sulfone - Sulfonyl - 1,2,4-triazole - Heteroaromatic compound - Carbonic acid derivative - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 350.437 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Complexity | 532 |
| Monoisotopic Mass | 350.141 |
| Exact Mass | 350.141 |
| XLogP | 2.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| 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+ | 0.8607 |
| Human Intestinal Absorption | HIA+ | 0.9904 |
| Caco-2 Permeability | Caco2- | 0.6469 |
| P-glycoprotein Substrate | Non-substrate | 0.6337 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8235 |
| Non-inhibitor | 0.9538 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8513 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5145 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.6485 |
| CYP450 2D6 Substrate | Non-substrate | 0.8083 |
| CYP450 3A4 Substrate | Non-substrate | 0.6490 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8788 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.5154 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5829 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8548 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8816 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9393 |
| Non-inhibitor | 0.7671 | |
| AMES Toxicity | Non AMES toxic | 0.5871 |
| Carcinogens | Carcinogens | 0.5427 |
| Fish Toxicity | High FHMT | 0.8989 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6825 |
| Honey Bee Toxicity | Low HBT | 0.7145 |
| Biodegradation | Ready biodegradable | 0.5103 |
| Acute Oral Toxicity | III | 0.5281 |
| Carcinogenicity (Three-class) | Non-required | 0.5884 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2840 | LogS |
| Caco-2 Permeability | 0.6948 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6655 | LD50, mol/kg |
| Fish Toxicity | 1.7292 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3778 | pIGC50, ug/L |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Rice(Brown Rice) | Japan | 0.1ppm |