CAS RN: 75218-27-8
ASISCHEM C34660
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.20250402 | 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS75218-27-8
- Purity/Analytical Methods: >99.0%
75218-27-8 / 5-(3-methylphenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Basic Information
CAS
75218-27-8
Multi CAS
Yes
Molecular Formula
C9H9N3S
Molecular Weight
191.260000
Exact Mass
191.051718
InChI
InChI=1S/C9H9N3S/c1-6-3-2-4-7(5-6)8-10-9(13)12-11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKey
GKJMGRNQNUBUMM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.95
TPSA
44.47
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
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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