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CAS 1476735-48-4 2-chloro-4-(dibenzo[b,d]thiophen-1-yl)-6-phenyl-1,3,5-triazine molecular structure lightbox
CAS RN: 1476735-48-4

2-chloro-4-(dibenzo[b,d]thiophen-1-yl)-6-phenyl-1,3,5-triazine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250725 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1476735-48-4
  • Purity/Analytical Methods: >99.0%
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1476735-48-4 / 2-chloro-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine

Standard CAS: 1476735-48-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1476735-48-4
Multi CAS
No
Molecular Formula
C21H12ClN3S
Molecular Weight
373.900000
Exact Mass
373.044046
SMILES
C1=CC=C(C=C1)C2=NC(=NC(=N2)Cl)C3=CC=CC4=C3SC5=CC=CC=C45
InChI
InChI=1S/C21H12ClN3S/c22-21-24-19(13-7-2-1-3-8-13)23-20(25-21)16-11-6-10-15-14-9-4-5-12-17(14)26-18(15)16/h1-12H
InChIKey
SKNADSBKOSKSNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
108.6
TPSA
38.67

LogP / Solubility

WLOGP
6.23
MLOGP
5.5
XLogP3
6.6
Consensus LogP
6.11
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.58

Drug-likeness / Medicinal Chemistry

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

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