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CAS RN: 134796-34-2
3-[(4-CHLOROBENZYL)THIO]-1H-1,2,4-TRIAZOLE
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250828 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS134796-34-2
- Purity/Analytical Methods: >99.0%
134796-34-2 / 5-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
Basic Information
CAS
134796-34-2
Multi CAS
No
Molecular Formula
C9H8ClN3S
Molecular Weight
225.700000
Exact Mass
225.012746
SMILES
C1=CC(=CC=C1CSC2=NC=NN2)Cl
InChI
InChI=1S/C9H8ClN3S/c10-8-3-1-7(2-4-8)5-14-9-11-6-12-13-9/h1-4,6H,5H2,(H,11,12,13)
InChIKey
IPYLPWUQKVUWGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.4
TPSA
41.57
LogP / Solubility
WLOGP
2.75
MLOGP
2.42
XLogP3
3
Consensus LogP
2.72
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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