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CAS 853625-60-2 N-[4-[5-(1,3-BENZODIOXOL-5-YL)-3-METHOXY-1H-1,2,4-TRIAZOL-1-YL]PHENYL]-2-(PHENYLTHIO)ACETAMIDE molecular structure lightbox
CAS RN: 853625-60-2

N-[4-[5-(1,3-BENZODIOXOL-5-YL)-3-METHOXY-1H-1,2,4-TRIAZOL-1-YL]PHENYL]-2-(PHENYLTHIO)ACETAMIDE

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Batch No.PackageAvailabilityInquiry
Batchno.20250219 5mg Out of stock Inquiry
  • Product code: starshine_CAS853625-60-2
  • Purity/Analytical Methods: >99.0%
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853625-60-2 / N-[4-[5-(1,3-benzodioxol-5-yl)-3-methoxy-1,2,4-triazol-1-yl]phenyl]-2-phenylsulfanylacetamide

Standard CAS: 853625-60-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
853625-60-2
Multi CAS
Yes
Molecular Formula
C24H20N4O4S
Molecular Weight
460.500000
Exact Mass
460.120526
InChI
InChI=1S/C24H20N4O4S/c1-30-24-26-23(16-7-12-20-21(13-16)32-15-31-20)28(27-24)18-10-8-17(9-11-18)25-22(29)14-33-19-5-3-2-4-6-19/h2-13H,14-15H2,1H3,(H,25,29)
InChIKey
QPGYAMIHXLCFTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
23
Fraction Csp3
0.12
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
1
Molar refractivity
125.27
TPSA
87.5

LogP / Solubility

WLOGP
4.4
MLOGP
3.91
XLogP3
4.9
Consensus LogP
4.4
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.4

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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