5-(((2,4-Dimethylphenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
494195-73-2- Standard SMILES
Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)c(C)c1- InChIKey
WVXQNQRSPAFCRW-UHFFFAOYSA-N- Molecular formula
- C17H18N4S
- Average molar mass
- 310.4 g/mol
- Monoisotopic mass
- 310.12521776
Names & identifiers
- Preferred name
- 5-(((2,4-Dimethylphenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-[(2,4-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Names & synonyms
494195-73-25-(((2,4-Dimethylphenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol3-[(2,4-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thioneOprea1_805895MLS000719354CHEMBL1564487DTXSID701322503HMS2698A125-[(2,4-Dimethyl-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazole-3-thiolAKOS000649646SMR000287115ST50339271
Show more names
AG-690/407546225-[(2,4-dimethylanilino)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol5-{[(2,4-dimethylphenyl)amino]methyl}-4-phenyl-1,2,4-triazole-3-thiol5-[(2,4-Dimethylanilino)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
Database identifiers
- CAS
494195-73-2- PubChem CID
- 788481
- DTXSID
DTXSID701322503- ChEMBL
CHEMBL1564487
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 430
Experimental & physicochemical properties
Solubility15.9 [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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