1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
Basic information
- CAS
6590-61-0- Standard SMILES
Cc1nc(SCC(=O)c2c[nH]c3ccccc23)n[nH]1- InChIKey
DRUVJVCMHCGKGY-UHFFFAOYSA-N- Molecular formula
- C13H12N4OS
- Average molar mass
- 272.33 g/mol
- Monoisotopic mass
- 272.07318219
Names & identifiers
- Preferred name
- 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
- IUPAC
- 1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
Names & synonyms
1-(1H-indol-3-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone6590-61-01-(1H-indol-3-yl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone1-(1H-indol-3-yl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanoneSMR000071075ChemDiv3_002997CBKinase1_001464CBKinase1_013864MLS000062266SCHEMBL6404632CHEMBL1443162DTXSID80351168
Show more names
DRUVJVCMHCGKGY-UHFFFAOYSA-NHMS1481I05HMS2367D14AKOS000563355SDCCGMLS-0064437.P001NCGC00054363-03ST4081354ST50268922
Database identifiers
- CAS
6590-61-0- PubChem CID
- 693022
- DTXSID
DTXSID80351168- ChEMBL
CHEMBL1443162
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 99.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 341
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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