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CAS 722456-31-7 1,3-benzoxazol-2-yl 3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl sulfide molecular structure lightbox
CAS RN: 722456-31-7

1,3-benzoxazol-2-yl 3-benzyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-yl sulfide

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250319 25mg In stock Shanghai Inquiry
Batchno.20250828 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS722456-31-7
  • Purity/Analytical Methods: >99.0%
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722456-31-7 / 2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1,3-benzoxazole

Standard CAS: 722456-31-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
722456-31-7
Multi CAS
Yes
Molecular Formula
C18H12N6OS
Molecular Weight
360.400000
Exact Mass
360.079330
InChI
InChI=1S/C18H12N6OS/c1-2-6-12(7-3-1)10-24-16-15(22-23-24)17(20-11-19-16)26-18-21-13-8-4-5-9-14(13)25-18/h1-9,11H,10H2
InChIKey
HZSOKHVVANONPV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
24
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
96.79
TPSA
82.52

LogP / Solubility

WLOGP
3.56
MLOGP
3.15
XLogP3
3.9
Consensus LogP
3.54
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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