CAS RN: 84352-75-0
5-(trifluoromethyl)-1,3,4-thiadiazol-2(3H)-one
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS84352-75-0
- Purity/Analytical Methods: >99.0%
84352-75-0 / 5-(trifluoromethyl)-3H-1,3,4-thiadiazol-2-one
Basic Information
CAS
84352-75-0
Multi CAS
Yes
Molecular Formula
C3F3HN2OS
Molecular Weight
170.120000
Exact Mass
169.976168
InChI
InChI=1S/C3HF3N2OS/c4-3(5,6)1-7-8-2(9)10-1/h(H,8,9)
InChIKey
JFZSAWUKZISBJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
3
H-bond donors
1
Molar refractivity
27.74
TPSA
45.75
LogP / Solubility
WLOGP
0.85
MLOGP
0.74
XLogP3
1.4
Consensus LogP
1
Log S (ESOL)
-1.8
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
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)
-3.15
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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