Basic information
- CAS
76111-27-8- Standard SMILES
Cc1ccc(OCc2n[nH]c(=S)n2-c2ccccc2)cc1- InChIKey
LNWUGGPDGVUHOY-UHFFFAOYSA-N- Molecular formula
- C16H15N3OS
- Average molar mass
- 297.4 g/mol
- Monoisotopic mass
- 297.09358328
Overview
3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is a member of triazoles.
Names & identifiers
- Preferred name
- 3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
- IUPAC
- 3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
Names & synonyms
76111-27-85-(4-methylphenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol3-[(4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione5-[(4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazole-3-thiol4-Phenyl-5-((p-tolyloxy)methyl)-4h-1,2,4-triazole-3-thiol5-[(4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazole-3-thiolMLS000764552CHEMBL1454602CHEBI:112917DTXSID801143796HMS2666K12SBB040363
Show more names
STK891277AKOS000268519SMR000290157CS-0356080ST50213585EN300-110582Q27193380Z56276770
Database identifiers
- CAS
76111-27-8- PubChem CID
- 769933
- DTXSID
DTXSID801143796- ChEMBL
CHEMBL1454602- ChEBI
CHEBI:112917
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 69 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 398
Experimental & physicochemical properties
Solubility19.5 [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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