CAS RN: 885460-05-9
5-(4-ETHOXYPHENYL)-4-(2-FLUOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
- Product code: SSC-199466
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 |
885460-05-9 / 3-(4-ethoxyphenyl)-4-(2-fluorophenyl)-1H-1,2,4-triazole-5-thione
Basic Information
CAS
885460-05-9
Multi CAS
No
Molecular Formula
C16FH14N3OS
Molecular Weight
315.400000
Exact Mass
315.084161
InChI
InChI=1S/C16H14FN3OS/c1-2-21-12-9-7-11(8-10-12)15-18-19-16(22)20(15)14-6-4-3-5-13(14)17/h3-10H,2H2,1H3,(H,19,22)
InChIKey
LOAGSXQDALKPNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.31
TPSA
42.84
LogP / Solubility
WLOGP
4.13
MLOGP
3.65
XLogP3
3.6
Consensus LogP
3.79
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71
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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