CAS RN: 1785762-67-5
3,5-dibromo-1-(methoxymethyl)-1H-1,2,4-triazole
- Product code: SSC-079488
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 5g, 1g, 0.25g
- Available purity: ≥97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1785762-67-5 / 3,5-dibromo-1-(methoxymethyl)-1,2,4-triazole
Basic Information
CAS
1785762-67-5
Multi CAS
No
Molecular Formula
C4H5Br2N3O
Molecular Weight
270.910000
Exact Mass
270.877890
SMILES
COCN1C(=NC(=N1)Br)Br
InChI
InChI=1S/C4H5Br2N3O/c1-10-2-9-4(6)7-3(5)8-9/h2H2,1H3
InChIKey
LMBRWLPYMGLVHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
42.43
TPSA
39.94
LogP / Solubility
WLOGP
1.41
MLOGP
1.25
XLogP3
1.9
Consensus LogP
1.52
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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