Triadimenol, threo-
Basic information
- CAS
70585-37-4- Standard SMILES
CC(C)(C)[C@H](O)[C@H](Oc1ccc(Cl)cc1)n1cncn1- InChIKey
BAZVSMNPJJMILC-OLZOCXBDSA-N- Molecular formula
- C14H18ClN3O2
- Average molar mass
- 295.76 g/mol
- Monoisotopic mass
- 295.1087545
Names & identifiers
- Preferred name
- Triadimenol, threo-
- IUPAC
- (1S,2S)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
- English name
- TRIADIMENOL ISOMER B
- Molecular formula
- C14H18ClN3O2
- Molecular weight
- 295.77
Names & synonyms
Triadimenol BThreo-TriadimenolTriadimenol IITriadimenol, threo-(1RR,2SS)-Triadimenol8K00O8K07FUNII-8K00O8K07F70585-37-41H-1,2,4-Triazole-1-ethanol, beta-(4-chlorophenoxy)-alpha-(1,1-dimethylethyl)-, (R*,R*)-1H-1,2,4-Triazole-1-ethanol, beta-(4-chlorophenoxy)-alpha-(1,1-dimethylethyl)-, (alphaR,betaR)-rel-1H-1,2,4-TRIAZOLE-1-ETHANOL, .BETA.-(4-CHLOROPHENOXY)-.ALPHA.-(1,1-DIMETHYLETHYL)-, (.ALPHA.R,.BETA.R)-REL-1H-1,2,4-TRIAZOLE-1-ETHANOL, .BETA.-(4-CHLOROPHENOXY)-.ALPHA.-(1,1-DIMETHYLETHYL)-, (R*,R*)-
Show more names
TRIADIMENOL ISOMER B*Aminocarb Impurity 1 (Zectran)Triadimenol isomer B 100 μg/mL in AcetonitrileTriadimenol isomer B, 100 μg /μL in acetonitrile1H-1,2,4-Triazole-1-ethanol, β-(4-chlorophenoxy)-α-(1,1-dimethylethyl)-, (αR,βR)-rel-
RefChem:203334(1s,2s)-triadimenolSCHEMBL3101894DTXSID401044617DTXSID601033688MSK21029Q27270650(alphaS,betaS)-beta-(4-Chlorophenoxy)-I+/--(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
Database identifiers
- CAS
70585-37-4、89497-65-4- PubChem CID
- 93469
- DTXSID
DTXSID601033688- UNII
- 8K00O8K07F
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 60.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 303
Physicochemical properties
- Boiling point
- 465.4 · 465.4±55.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- 0 · 0-6°C
- pka
- 13.29 · 13.29±0.20(Predicted)
- FDA UNII
- 8 K00O8K07F · 8K00O8K07F
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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