Basic information
- CAS
603981-52-8- Standard SMILES
CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1C1CC1- InChIKey
RATLBBVRAPDCBK-UHFFFAOYSA-N- Molecular formula
- C17H23N5OS
- Average molar mass
- 345.5 g/mol
- Monoisotopic mass
- 345.16233155
Names & identifiers
- Preferred name
- 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
- IUPAC
- 2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
Names & synonyms
MLS0012237162-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamideSMR0006013842-(5-Cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-dimethylamino-phenyl)-acetamidecid_855140CHEMBL1587361BDBM60935DTXSID001323562HMS2919L15AKOS000696626603981-52-8ST50312481
Show more names
SR-01000339246SR-01000339246-1Z924168002-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)thio]-N-[4-(dimethylamino)phenyl]acetamide2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]ethanamide2-[(5-cyclopropyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
Database identifiers
- CAS
603981-52-8- PubChem CID
- 855140
- DTXSID
DTXSID001323562- ChEMBL
CHEMBL1587361
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 88.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 423
Experimental & physicochemical properties
Solubility44.2 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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