CAS RN: 869464-88-0
5-(1,1-DIOXIDOTETRAHYDROTHIEN-3-YL)-4-METHYL-4H-1,2,4-TRIAZOLE-3-THIOL
- Product code: SSC-196286
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 |
869464-88-0 / 3-(1,1-dioxothiolan-3-yl)-4-methyl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
869464-88-0
Multi CAS
No
Molecular Formula
C7H11N3O2S2
Molecular Weight
233.300000
Exact Mass
233.029269
InChI
InChI=1S/C7H11N3O2S2/c1-10-6(8-9-7(10)13)5-2-3-14(11,12)4-5/h5H,2-4H2,1H3,(H,9,13)
InChIKey
DKBGWDGEMVCULB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.4
TPSA
67.75
LogP / Solubility
WLOGP
0.38
MLOGP
0.34
XLogP3
-0.5
Consensus LogP
0.07
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
Class (SILICOS-IT)
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)
-3.87
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
2
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