![CAS 168893-49-0 5-(2,4-DICHLORO-PHENYL)-4H-[1,2,4]TRIAZOL-3-YLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB5443569.gif)
CAS RN: 168893-49-0
5-(2,4-DICHLORO-PHENYL)-4H-[1,2,4]TRIAZOL-3-YLAMINE
- Product code: SSC-073587
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
168893-49-0 / 5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-amine
Basic Information
CAS
168893-49-0
Multi CAS
No
Molecular Formula
C8H6Cl2N4
Molecular Weight
229.060000
Exact Mass
227.996952
SMILES
C1=CC(=C(C=C1Cl)Cl)C2=NC(=NN2)N
InChI
InChI=1S/C8H6Cl2N4/c9-4-1-2-5(6(10)3-4)7-12-8(11)14-13-7/h1-3H,(H3,11,12,13,14)
InChIKey
QJMITVPZPBGSTE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.25
TPSA
67.59
LogP / Solubility
WLOGP
2.36
MLOGP
2.08
XLogP3
2.6
Consensus LogP
2.35
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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