![CAS 2227372-56-5 (Z)-1-[2-CHLORO-2-(2,4-DICHLOROPHENYL)ETHENYL]-1H-1,2,4-TRIAZOLE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1227095.gif)
CAS RN: 2227372-56-5
(Z)-1-[2-CHLORO-2-(2,4-DICHLOROPHENYL)ETHENYL]-1H-1,2,4-TRIAZOLE HYDROCHLORIDE
- Product code: SSC-107525
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 | Beijing | Inquiry |
2227372-56-5 / 1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole;hydrochloride
Basic Information
CAS
2227372-56-5
Multi CAS
No
Molecular Formula
C10H7Cl4N3
Molecular Weight
311.000000
Exact Mass
310.936458
SMILES
C1=CC(=C(C=C1Cl)Cl)/C(=C/N2C=NC=N2)/Cl.Cl
InChI
InChI=1S/C10H6Cl3N3.ClH/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16;/h1-6H;1H/b10-4-;
InChIKey
AWKSVFLKVCVVFQ-MDZFRNKHSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.75
TPSA
30.71
LogP / Solubility
WLOGP
4.2
MLOGP
3.71
XLogP3
4.2
Consensus LogP
4.04
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.63
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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