Basic information
- CAS
69095-79-0- Standard SMILES
Cc1ccccc1-c1nc(-c2ccc(Cl)cc2)n[nH]1- InChIKey
AOBQVORYICVDOJ-UHFFFAOYSA-N- Molecular formula
- C15H12ClN3
- Average molar mass
- 269.73 g/mol
- Monoisotopic mass
- 269.0719751
Names & identifiers
- Preferred name
- 5-(p-Chlorophenyl)-3-(o-tolyl)-s-triazole
- IUPAC
- 3-(4-chlorophenyl)-5-(2-methylphenyl)-1H-1,2,4-triazole
- English name
- 5-(4-Chlorophenyl)-3-(o-tolyl)-1H-1,2,4-triazole
- Molecular formula
- C15H12ClN3
- Molecular weight
- 269.73
Names & synonyms
69095-79-05-(p-Chlorophenyl)-3-(o-tolyl)-s-triazoleBRN 5554312s-Triazole, 5-(p-chlorophenyl)-3-(o-tolyl)-3-(4-chlorophenyl)-5-(2-methylphenyl)-1h-1,2,4-triazole1H-1,2,4-Triazole, 3-(4-chlorophenyl)-5-(2-methylphenyl)-CHEMBL18777SCHEMBL10476806DTXSID409888135-(4-Chlorophenyl)-3-(o-tolyl)-1H-1,2,4-triazole
Database identifiers
- CAS
69095-79-0- PubChem CID
- 135293
- DTXSID
DTXSID40988813- ChEMBL
CHEMBL18777- Nikkaji
- J91.063E
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 291
Physicochemical properties
- Melting point
- 150 · 150-151 °C(Solv: isopropyl ether (108-20-3))
- Boiling point
- 473.6 · 473.6±55.0 °C(Predicted)
- Density
- 1.266 · 1.266±0.06 g/cm3(Predicted)
- pka
- 8.8 · 8.80±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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