5-(((3-Chloro-4-methylphenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
Basic information
- CAS
494193-65-6- Standard SMILES
Cc1ccc(NCc2n[nH]c(=S)n2-c2ccccc2)cc1Cl- InChIKey
ZMWPHFCACAUBNV-UHFFFAOYSA-N- Molecular formula
- C16H15ClN4S
- Average molar mass
- 330.8 g/mol
- Monoisotopic mass
- 330.0705954
Names & identifiers
- Preferred name
- 5-(((3-Chloro-4-methylphenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
- IUPAC
- 3-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
- English name
- 5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol
- Molecular formula
- C16H15ClN4S
- Molecular weight
- 330.8351
Names & synonyms
494193-65-65-(((3-Chloro-4-methylphenyl)amino)methyl)-4-phenyl-4H-1,2,4-triazole-3-thiolMLS000719173CHEMBL1457483DTXSID801322449HMS2712N203-[(3-chloro-4-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thioneAKOS0006502735-[(3-Chloro-4-methyl-phenylamino)-methyl]-4-phenyl-4H-[1,2,4]triazole-3-thiolSMR000291441ST50261388AG-690/40752527
Show more names
5-[(3-chloro-4-methylanilino)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol5-[(3-Chloro-4-methylanilino)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione5-{[(3-chloro-4-methylphenyl)amino]methyl}-4-phenyl-1,2,4-triazole-3-thiol
Database identifiers
- CAS
494193-65-6- PubChem CID
- 846580
- DTXSID
DTXSID801322449- ChEMBL
CHEMBL1457483
Properties
Computed structural properties
- XLogP
- 4.2
- 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
- 436
Experimental & physicochemical properties
Solubility36 [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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