2-[3-(1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic acid
Basic information
- CAS
879449-62-4- Standard SMILES
CC(C(=O)O)n1c(-c2ccn[nH]2)n[nH]c1=S- InChIKey
QDSVUNZOTXYOMU-UHFFFAOYSA-N- Molecular formula
- C8H9N5O2S
- Average molar mass
- 239.26 g/mol
- Monoisotopic mass
- 239.04769572
Names & identifiers
- Preferred name
- 2-[3-(1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic acid
- IUPAC
- 2-[3-(1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic acid
Names & synonyms
2-[3-(1H-pyrazol-5-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoic acid879449-62-4MLS000779098CHEMBL1503265DTXSID401331119HMS2748L17HTS29359STK335509STK589588AKOS005441128AKOS005512334AKOS024272294
Show more names
SMR0004158102-(3-mercapto-5-(1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-yl)propanoic acid2-[3-(1H-pyrazol-3-yl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid2-[3-Mercapto-5-(2H-pyrazol-3-yl)-[1,2,4]triazol-4-yl]-propionic acid2-[3-(1H-Pyrazol-5-yl)-5-sulfanylidene-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid2-[3-(1H-pyrazol-5-yl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]propanoic acid
Database identifiers
- CAS
879449-62-4- PubChem CID
- 4889801
- DTXSID
DTXSID401331119- ChEMBL
CHEMBL1503265
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 358
Experimental & physicochemical properties
Solubility10 [ug/mL] (The mean of the results at pH 7.4)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…