3-(o-Butylphenyl)-5-phenyl-s-triazole
Basic information
- CAS
85303-88-4- Standard SMILES
CCCCc1ccccc1-c1nc(-c2ccccc2)n[nH]1- InChIKey
NEEHHGCSOUSERQ-UHFFFAOYSA-N- Molecular formula
- C18H19N3
- Average molar mass
- 277.4 g/mol
- Monoisotopic mass
- 277.15789762
Names & identifiers
- Preferred name
- 3-(o-Butylphenyl)-5-phenyl-s-triazole
- IUPAC
- 5-(2-butylphenyl)-3-phenyl-1H-1,2,4-triazole
- English name
- 3-(2-butylphenyl)-5-phenyl-2H-1,2,4-triazole
- Molecular formula
- C18H19N3
- Molecular weight
- 277.36
Names & synonyms
5-(2-butylphenyl)-3-phenyl-1h-1,2,4-triazole85303-88-43-(o-Butylphenyl)-5-phenyl-s-triazole3-(2-Butylphenyl)-5-phenyl-1H-1,2,4-triazoles-Triazole, 3-(o-butylphenyl)-5-phenyl-1H-1,2,4-Triazole, 3-(2-butylphenyl)-5-phenyl-969DL42Q8QBRN 5579725UNII-969DL42Q8QCHEMBL416908DTXSID4010057921H-1,2,4-TRIAZOLE, 5-(2-BUTYLPHENYL)-3-PHENYL-
Show more names
3-(2-butylphenyl)-5-phenyl-2H-1,2,4-triazole
Database identifiers
- CAS
85303-88-4- PubChem CID
- 135355
- DTXSID
DTXSID401005792- ChEMBL
CHEMBL416908- UNII
- 969DL42Q8Q
- Nikkaji
- J91.059G
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 301
Physicochemical properties
- Boiling point
- 410.23 °C · 410.23°C (rough estimate)
- Density
- 1.0112 · 1.0112 (rough estimate)
- refractive index
- 1.548 · 1.5480 (estimate)
- FDA UNII
- 969 DL42Q8Q · 969DL42Q8Q
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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