CAS RN: 32362-88-2
1,2-DIHYDRO-5-(3-PYRIDINYL)-3H-1,2,4-TRIAZOLE-3-THIONE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS32362-88-2
- Purity/Analytical Methods: >99.0%
32362-88-2 / 5-pyridin-3-yl-1,2-dihydro-1,2,4-triazole-3-thione
Basic Information
CAS
32362-88-2
Multi CAS
Yes
Molecular Formula
C7H6N4S
Molecular Weight
178.220000
Exact Mass
178.031317
InChI
InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-2-1-3-8-4-5/h1-4H,(H2,9,10,11,12)
InChIKey
GAYWCADKXYCKCG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47
TPSA
57.36
LogP / Solubility
WLOGP
1.53
MLOGP
1.34
XLogP3
0.4
Consensus LogP
1.09
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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