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CAS 796067-55-5 5-[4-(DIETHYLAMINO)PHENYL]-1,3,4-OXADIAZOLE-2-THIOL molecular structure lightbox
CAS RN: 796067-55-5

5-[4-(DIETHYLAMINO)PHENYL]-1,3,4-OXADIAZOLE-2-THIOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250919 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS796067-55-5
  • Purity/Analytical Methods: >99.0%
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796067-55-5 / 5-[4-(diethylamino)phenyl]-3H-1,3,4-oxadiazole-2-thione

Standard CAS: 796067-55-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
796067-55-5
Multi CAS
No
Molecular Formula
C12H15N3OS
Molecular Weight
249.330000
Exact Mass
249.093583
InChI
InChI=1S/C12H15N3OS/c1-3-15(4-2)10-7-5-9(6-8-10)11-13-14-12(17)16-11/h5-8H,3-4H2,1-2H3,(H,14,17)
InChIKey
XAGYYKLPUHUWLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.68
TPSA
45.06

LogP / Solubility

WLOGP
3.25
MLOGP
2.86
XLogP3
2.9
Consensus LogP
3
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

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
1.5

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