≥99% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1CN2C3=C(C=CC(=C3CN1CC=C(C)C)Cl)NC2=S |
|---|---|
| IUPAC Name | 7-chloro-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione |
| InChIKey | ZNFFMCYSMBXZQU-UHFFFAOYSA-N |
| INCHI | 1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21) |
| Molecular Weight | 321.900 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodiazepines |
| Subclass | 1,4-benzodiazepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-benzodiazepines |
| Alternative Parents | Benzimidazoles Aralkylamines 1,4-diazepines N-substituted imidazoles Imidazolethiones Benzenoids Aryl chlorides Heteroaromatic compounds Trialkylamines Thioureas Azacyclic compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,4-benzodiazepine - Benzimidazole - Para-diazepine - Aralkylamine - Aryl chloride - Benzenoid - Aryl halide - Imidazole-2-thione - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Tertiary aliphatic amine - Thiourea - Tertiary amine - Azacycle - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. |
| External Descriptors | Not available |
| Molecular Weight | 321.900 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 321.107 Da |
| Monoisotopic Mass | 321.107 Da |
| Topological Polar Surface Area | 50.600 Ų |
| Heavy Atom Count | 21 |
| Formal Charge | 0 |
| Complexity | 449.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![5-Chloro-8-methyl-7-(3-methylbut-2-en-1-yl)-6,7,8,9-tetrahydro-2,7,9a-triazabenzo[cd]azulene-1(2H)-thione - ≥99% CAS No(257891-65-9) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/C/9/C991191.jpg)