CAS RN: 667873-25-8
5-METHYL-3-(TRIFLUOROMETHYL)-1H-1,2,4-TRIAZOLE
- Product code: SSC-176435
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
667873-25-8 / 5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
Basic Information
CAS
667873-25-8
Multi CAS
Yes
Molecular Formula
C4F3H4N3
Molecular Weight
151.090000
Exact Mass
151.035732
InChI
InChI=1S/C4H4F3N3/c1-2-8-3(10-9-2)4(5,6)7/h1H3,(H,8,9,10)
InChIKey
ZWXAVIBKKKTERN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
26.12
TPSA
41.57
LogP / Solubility
WLOGP
1.13
MLOGP
0.99
XLogP3
1.3
Consensus LogP
1.14
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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