![CAS 1282516-77-1 1H-IMidazole-1-ethanol, 2-(4-broMo-2-fluorophenyl)-4-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1282516-77-1.gif)
CAS RN: 1282516-77-1
1H-IMidazole-1-ethanol, 2-(4-broMo-2-fluorophenyl)-4-[3-Methyl-1-(1-Methylethyl)-1H-1,2,4-triazol-5-yl]-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251020 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1282516-77-1
- Purity/Analytical Methods: >99.0%
1282516-77-1 / 2-[2-(4-bromo-2-fluorophenyl)-4-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)imidazol-1-yl]ethanol
Basic Information
CAS
1282516-77-1
Multi CAS
No
Molecular Formula
C17H19BrFN5O
Molecular Weight
408.300000
Exact Mass
407.075700
SMILES
CC1=NN(C(=N1)C2=CN(C(=N2)C3=C(C=C(C=C3)Br)F)CCO)C(C)C
InChI
InChI=1S/C17H19BrFN5O/c1-10(2)24-17(20-11(3)22-24)15-9-23(6-7-25)16(21-15)13-5-4-12(18)8-14(13)19/h4-5,8-10,25H,6-7H2,1-3H3
InChIKey
MXQLKKJIZSLULM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
96.54
TPSA
68.76
LogP / Solubility
WLOGP
3.59
MLOGP
3.19
XLogP3
2.6
Consensus LogP
3.13
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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