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 | CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=O)CSC4=NN=NN4C5=CC=C(C=C5)Cl |
|---|---|
| IUPAC Name | 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone |
| InChIKey | GJNBAISSZRNGTM-UHFFFAOYSA-N |
| INCHI | 1S/C22H23ClN6OS/c1-14-3-8-19-17(11-14)18-12-27(2)10-9-20(18)28(19)21(30)13-31-22-24-25-26-29(22)16-6-4-15(23)5-7-16/h3-8,11,18,20H,9-10,12-13H2,1-2H3 |
| Isomeric SMILES | CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=O)CSC4=NN=NN4C5=CC=C(C=C5)Cl |
| PubChem CID | 4240652 |
| Molecular Weight | 454.98 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Tetrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenyltetrazoles and derivatives |
| Alternative Parents | Indoles and derivatives Alkylarylthioethers Aralkylamines Chlorobenzenes Piperidines Aryl chlorides Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Amino acids and derivatives Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenyltetrazole - Indole or derivatives - Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aralkylamine - Aryl chloride - Benzenoid - Piperidine - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Sulfenyl compound - Thioether - Azacycle - Carboxylic acid derivative - Organic oxide - Organic nitrogen compound - Organohalogen compound - Amine - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 455.000 g/mol |
|---|---|
| XLogP3 | 4.200 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Exact Mass | 454.134 Da |
| Monoisotopic Mass | 454.134 Da |
| Topological Polar Surface Area | 92.500 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 649.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
