![CAS 853723-97-4 4,5-DICYCLOPROPYL-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4179647.gif)
CAS RN: 853723-97-4
4,5-DICYCLOPROPYL-4H-[1,2,4]TRIAZOLE-3-THIOL
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.20250324 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS853723-97-4
- Purity/Analytical Methods: >99.0%
853723-97-4 / 3,4-dicyclopropyl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
853723-97-4
Multi CAS
No
Molecular Formula
C8H11N3S
Molecular Weight
181.260000
Exact Mass
181.067369
InChI
InChI=1S/C8H11N3S/c12-8-10-9-7(5-1-2-5)11(8)6-3-4-6/h5-6H,1-4H2,(H,10,12)
InChIKey
POEHKVJDADUKKD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.66
TPSA
33.61
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
1
Consensus LogP
1.68
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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