CAS RN: 55219-65-3
Triadimenol, 100μg/mL, U(%)=2 in Isopropanol
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: LINT819429
55219-65-3 / 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Basic Information
CAS
55219-65-3
Multi CAS
Yes
Molecular Formula
C14H18CLN3O2
Molecular Weight
295.760000
Exact Mass
295.108755
InChI
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
InChIKey
BAZVSMNPJJMILC-UHFFFAOYSA-N
Physical Properties
Melting Point
118-130 °C
Density
1.22 g/cu cm
Physical Description
Solid with a mild non-specific odor; [Merck Index] Formulated as emulsifiable, soluble, and flowable concentrates and wettable powder; [Reference #1]
Appearance
Colorless crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.6
TPSA
60.17
LogP / Solubility
WLOGP
2.92
MLOGP
2.58
XLogP3
3.1
Consensus LogP
2.87
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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