CAS RN: 38942-57-3
4-cyclohexyl-5-phenyl-2H-1,2,4-triazole-3-thione
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.20260228 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS38942-57-3
- Purity/Analytical Methods: >99.0%
38942-57-3 / 4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
38942-57-3
Multi CAS
No
Molecular Formula
C14H17N3S
Molecular Weight
259.370000
Exact Mass
259.114319
InChI
InChI=1S/C14H17N3S/c18-14-16-15-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12H,2,5-6,9-10H2,(H,16,18)
InChIKey
VTLLUDFHDJESNU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.97
TPSA
33.61
LogP / Solubility
WLOGP
4.11
MLOGP
3.63
XLogP3
3.4
Consensus LogP
3.71
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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