3,5-Diphenyl-1H-1,2,4-triazole
Basic information
- CAS
2039-06-7- Standard SMILES
c1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1- InChIKey
KPKQWXGFEKRQQA-UHFFFAOYSA-N- Molecular formula
- C14H11N3
- Average molar mass
- 221.26 g/mol
- Monoisotopic mass
- 221.09529736
Names & identifiers
- Preferred name
- 3,5-Diphenyl-1H-1,2,4-triazole
- IUPAC
- 3,5-diphenyl-1H-1,2,4-triazole
- English name
- 3,5-Diphenyl-4H-1,2,4-triazole
- Molecular formula
- C14H11N3
- Molecular weight
- 221.26
Names & synonyms
3,5-Diphenyl-4H-1,2,4-triazole2039-06-73,5-Diphenyl-1H-1,2,4-triazole3,5-Diphenyl-1,2,4-triazoles-Triazole, 3,5-diphenyl-1H-1,2,4-TRIAZOLE, 3,5-DIPHENYL-WV4QRC6HBMDTXSID70174323RefChem:1065950DTXCID90968143,5-Diphenyl-s-triazoleMFCD00188356
Show more names
50928DK7467JACS-2039-6-7
CHEMBL280106MFCD004453123,5-diphenyl-4H-[1,2,4]triazole1H-1,2,4-Triazole,3,5-diphenylSCHEMBL384952SCHEMBL666693orb3027253SCHEMBL7682660
Database identifiers
- CAS
2039-06-7- PubChem CID
- 16260
- DTXSID
DTXSID70174323- ChEMBL
CHEMBL280106- UNII
- WV4QRC6HBM
- Nikkaji
- J39.084D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 232
Physicochemical properties
- Melting point
- 192 °C · 192°C
- Boiling point
- 352.32 °C · 352.32°C (rough estimate)
- Density
- 1.1882 · 1.1882 (rough estimate)
- refractive index
- 1.577 · 1.5770 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 9.46 · 9.46±0.40(Predicted)
- Appearance
- Off-white to pale purple Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H413
- Precautionary statements
- 501 · P501-P273-P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362
- Toxicity
- 50 · mouse,LD50,intraperitoneal,300mg/kg (300mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Journal of Pharmaceutical Sciences. Vol. 50, Pg. 597, 1961.
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mouse,LD50,intraperitoneal,300mg/kg (300mg/kg),LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION,Journal of Pharmaceutical Sciences. Vol. 50, Pg. 597, 1961.
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H413
- Precautionary statements
- P501-P273-P264-P280-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362
Suppliers
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Compound notes
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