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CAS 5471-46-5 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazin-3-one molecular structure lightbox
CAS RN: 5471-46-5

5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazin-3-one

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260212 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS5471-46-5
  • Purity/Analytical Methods: >99.0%
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5471-46-5 / 5,6-bis(4-methoxyphenyl)-2H-1,2,4-triazin-3-one

Standard CAS: 5471-46-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5471-46-5
Multi CAS
Yes
Molecular Formula
C17H15N3O3
Molecular Weight
309.320000
Exact Mass
309.111341
InChI
InChI=1S/C17H15N3O3/c1-22-13-7-3-11(4-8-13)15-16(19-20-17(21)18-15)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3,(H,18,20,21)
InChIKey
NDTQIXGIWFMLRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
18
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.63
TPSA
77.1

LogP / Solubility

WLOGP
2.52
MLOGP
2.23
XLogP3
2.6
Consensus LogP
2.45
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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