2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
Basic information
- CAS
729562-37-2- Standard SMILES
O=C(NC(=S)Nn1cnnc1)c1ccc(F)cc1Cl- InChIKey
BBQOMJZZKPNJRU-UHFFFAOYSA-N- Molecular formula
- C10H7ClFN5OS
- Average molar mass
- 299.71 g/mol
- Monoisotopic mass
- 299.0043869
Names & identifiers
- Preferred name
- 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
- IUPAC
- 2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamide
Names & synonyms
2-chloro-4-fluoro-N-(1,2,4-triazol-4-ylcarbamothioyl)benzamideMLS001174239CHEMBL1470260DTXSID601333561HMS1762I21HMS2895G10729562-37-2SMR000590913SR-01000040359SR-01000040359-1Z568933322-Chloro-4-fluoro-N-[(4H-1,2,4-triazol-4-yl)carbamothioyl]benzamide
Database identifiers
- CAS
729562-37-2- PubChem CID
- 2396683
- DTXSID
DTXSID601333561- ChEMBL
CHEMBL1470260
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 355
Experimental & physicochemical properties
Solubility30 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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