N-(4-ethoxybenzyl)-4H-1,2,4-triazol-4-amine
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Basic information
- CAS
445410-54-8- Standard SMILES
CCOc1ccc(CNn2cnnc2)cc1- InChIKey
XPJDLWONFDYXFN-UHFFFAOYSA-N- Molecular formula
- C11H14N4O
- Average molar mass
- 218.26 g/mol
- Monoisotopic mass
- 218.11676108
Names & identifiers
- Preferred name
- N-(4-ethoxybenzyl)-4H-1,2,4-triazol-4-amine
- IUPAC
- N-[(4-ethoxyphenyl)methyl]-1,2,4-triazol-4-amine
- English name
- 4H-1,2,4-Triazol-4-amine,N-[(4-ethoxyphenyl)methyl]-(9CI)
- Molecular formula
- C11H14N4O
- Molecular weight
- 218.26
Names & synonyms
N-(4-ethoxybenzyl)-4H-1,2,4-triazol-4-amine445410-54-8N-[(4-ethoxyphenyl)methyl]-1,2,4-triazol-4-amine4H-1,2,4-Triazol-4-amine,N-[(4-ethoxyphenyl)methyl]-(9CI)(4-Ethoxy-benzyl)-[1,2,4]triazol-4-yl-amineOprea1_727064MLS001205348CHEMBL1398623N-[(4-ethoxyphenyl)methyl]-4H-1,2,4-triazol-4-amineDTXSID501323650ALBB-034480STL308476
Show more names
4H-1,2,4-Triazol-4-amine, N-[(4-ethoxyphenyl)methyl]-
AKOS000623378SMR000523935CS-0367951H47719AN-465/15280003SR-01000321475SR-01000321475-1n-(4-ethoxybenzyl)-n-(4h-1,2,4-triazol-4-yl)amine
Database identifiers
- CAS
445410-54-8- PubChem CID
- 833770
- DTXSID
DTXSID501323650- ChEMBL
CHEMBL1398623
Properties
Computed structural propertiesFilling in
- XLogP
- 1.7
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
Solubility19.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 393.7 · 393.7±44.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 3.06 · 3.06±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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