![CAS 951612-19-4 [1-(3-chlorophenyl)triazol-4-yl]-thiomorpholino-methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/951612-19-4.gif)
CAS RN: 951612-19-4
[1-(3-chlorophenyl)triazol-4-yl]-thiomorpholino-methanone
- Product code: SSC-210386
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
951612-19-4 / [1-(3-chlorophenyl)triazol-4-yl]-thiomorpholin-4-ylmethanone
Basic Information
CAS
951612-19-4
Multi CAS
No
Molecular Formula
C13H13CLN4OS
Molecular Weight
308.790000
Exact Mass
308.049860
InChI
InChI=1S/C13H13ClN4OS/c14-10-2-1-3-11(8-10)18-9-12(15-16-18)13(19)17-4-6-20-7-5-17/h1-3,8-9H,4-7H2
InChIKey
ZOBDTKWDYMRKPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
79.6
TPSA
51.02
LogP / Solubility
WLOGP
2.11
MLOGP
1.87
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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