![CAS 790681-68-4 4-CYCLOHEXYL-5-[[(3-METHOXYPHENYL)AMINO]METHYL]-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3368446.gif)
CAS RN: 790681-68-4
4-CYCLOHEXYL-5-[[(3-METHOXYPHENYL)AMINO]METHYL]-4H-1,2,4-TRIAZOLE-3-THIOL
- Product code: SSC-188290
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
790681-68-4 / 4-cyclohexyl-3-[(3-methoxyanilino)methyl]-1H-1,2,4-triazole-5-thione
Basic Information
CAS
790681-68-4
Multi CAS
No
Molecular Formula
C16H22N4OS
Molecular Weight
318.400000
Exact Mass
318.151433
InChI
InChI=1S/C16H22N4OS/c1-21-14-9-5-6-12(10-14)17-11-15-18-19-16(22)20(15)13-7-3-2-4-8-13/h5-6,9-10,13,17H,2-4,7-8,11H2,1H3,(H,19,22)
InChIKey
YRMGQODEVIFQOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.85
TPSA
54.87
LogP / Solubility
WLOGP
4.07
MLOGP
3.59
XLogP3
3.5
Consensus LogP
3.72
Log S (ESOL)
-4.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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