3-(o-Ethylphenyl)-5-(p-methoxyphenyl)-s-triazole
Basic information
- CAS
85303-99-7- Standard SMILES
CCc1ccccc1-c1nc(-c2ccc(OC)cc2)n[nH]1- InChIKey
QXHDWDUFNHWYFP-UHFFFAOYSA-N- Molecular formula
- C17H17N3O
- Average molar mass
- 279.34 g/mol
- Monoisotopic mass
- 279.13716217
Names & identifiers
- Preferred name
- 3-(o-Ethylphenyl)-5-(p-methoxyphenyl)-s-triazole
- IUPAC
- 5-(2-ethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole
- English name
- 3-(2-Ethylphenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazole
- Molecular formula
- C17H17N3O
- Molecular weight
- 279.34
Names & synonyms
3-(o-Ethylphenyl)-5-(p-methoxyphenyl)-s-triazole85303-99-7s-Triazole, 3-(o-ethylphenyl)-5-(p-methoxyphenyl)-5-(2-ethylphenyl)-3-(4-methoxyphenyl)-1H-1,2,4-triazole1H-1,2,4-Triazole, 3-(2-ethylphenyl)-5-(4-methoxyphenyl)-J73MVJ0845BRN 55763083-(2-Ethylphenyl)-5-(4-methoxyphenyl)-1H-1,2,4-triazoleCHEMBL17980UNII-J73MVJ0845SCHEMBL6861713DTXSID00234520
Show more names
1H-1,2,4-Triazole, 5-(2-ethylphenyl)-3-(4-methoxyphenyl)-
Database identifiers
- CAS
85303-99-7- PubChem CID
- 174445
- DTXSID
DTXSID00234520- ChEMBL
CHEMBL17980- UNII
- J73MVJ0845
- Nikkaji
- J91.073B
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 50.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 317
Physicochemical properties
- Melting point
- 128 · 128-129 °C(Solv: ethyl ether (60-29-7); hexane (110-54-3))
- Boiling point
- 493 · 493.0±55.0 °C(Predicted)
- Density
- 1.156 · 1.156±0.06 g/cm3(Predicted)
- pka
- 9.4 · 9.40±0.40(Predicted)
- FDA UNII
- 73 MVJ0845 · J73MVJ0845
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Compound notes
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