Triapenthenol

HCID 6437842CAS 76608-88-3

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Basic information

Standard SMILES: CC(C)(C)C(O)/C(=C\C1CCCCC1)n1cncn1
InChIKey: CNFMJLVJDNGPHR-UKTHLTGXSA-N
Molecular formula: C15H25N3O
Average molar mass: 263.38 g/mol
Monoisotopic mass: 263.19976243

Names & identifiers

Preferred name: Triapenthenol
IUPAC: (E)-1-cyclohexyl-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
English name: Triapenthenol
Molecular formula: C15H25N3O
Molecular weight: 263.38

Names & synonyms

Triapenthenol76608-88-3Triapenthenol [ISO]BARONETtriazethanEINECS 278-498-6UNII-035WC6W66UTRIAZETHANOL035WC6W66URSW-0411NTN-811DTXSID601016585

Show more names

uk140ntn811NTN 821NTN 820rs20411RSW 0411LEA 19393TRIPENTHENOL

UK-1401H-1,2,4-Triazole-1-ethanol, .beta.-(cyclohexylmethylene)-.alpha.-(1,1-dimethylethyl)-, (E)-1H-1,2,4-Triazol-1-ethanol, beta-(cyclohexylmethylene)-alpha-(1,1-dimethylethyl)-, (betaE)-(E)-1-CYCLOHEXYL-4,4-DIMETHYL-2-(1,2,4-TRIAZOL-1-YL)-1-PENTEN-3-OL1H-1,2,4-Triazole-1-ethanol, beta-(cyclohexylmethylene)-alpha-(1,1-dimethylethyl)-, (E)-RAC-(1E,3R)-1-CYCLOHEXYL-4,4-DIMETHYL-2-(1H-1,2,4-TRIAZOL-1-YL)PENT-1-EN-3-OLRefChem:190859DTXCID801474775

Database identifiers

CAS: 76608-88-3
PubChem CID: 6437842
DTXSID: DTXSID601016585
ChEBI: CHEBI:82255
UNII: 035WC6W66U
EC Number: 278-498-6
Nikkaji: J126.308K

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 50.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 316

Physicochemical properties

Melting point: 132 · 132-134 °C
Boiling point: 420.2 · 420.2±47.0 °C(Predicted)
Density: 1.1 · 1.10±0.1 g/cm3(Predicted)
pka: 13.39 · 13.39±0.20(Predicted)
Henry's Law Constant: 4 · 4.0×104 mol/(m3Pa) at 25℃, Ebert et al. (2023)
FDA UNII: 35 WC6W66U · 035WC6W66U
EPA Substance Registry System: 1 H-1,2,4-Triazole-1-ethanol, · 1H-1,2,4-Triazole-1-ethanol, .beta.-(cyclohexylmethylene)-.alpha.-(1,1-dimethylethyl)-, (E)- (76608-88-3)
HS Code: 29339900 · 29339900

Safety & regulation

Hazard information

Regulatory Information2002/2076

Regulatory information

Regulatory Information2002/2076

Safety data

hs_code: 29339900

Chemistry & industry

Applications · 2 items

DescriptionTriapenthenol is a herbicide. It is moderately soluble in water. Little is known regarding its environmental fate but it is considered to be persistent in soils. It is not highly toxic to mammals. It shows a high level of toxicity to birds. There is little information on its toxicity to biodiversity.

UsesTriapenthenol is azole plant growth regulators. Their main mechanism of action is the inhibition of gibberellin biosynthesis. This product inhibits crop stem growth and increases crop yield. The agent is absorbed through roots and leaves, achieving the purpose of inhibiting dicotyledonous growth. At normal doses, this product does not inhibit root growth. The general dosage is 300–750 g/hm², and for gramineous crops, the dosage is 0.7–1.4 kg/hm². This product also has fungicidal activity. The (S)-(+)-enantiomer is a gibberellin biosynthesis inhibitor and a plant growth regulator; the (R)-(+) enantiomer inhibits ergosterol demethylation and is a fungicide.