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CAS 1627180-68-0 5-chloro-3-(4-chloro-3-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine molecular structure lightbox
CAS RN: 1627180-68-0

5-chloro-3-(4-chloro-3-fluorophenyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250126 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1627180-68-0
  • Purity/Analytical Methods: >99.0%
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1627180-68-0 / 5-chloro-3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidine

Standard CAS: 1627180-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1627180-68-0
Multi CAS
No
Molecular Formula
C10H4Cl2FN5
Molecular Weight
284.070000
Exact Mass
282.982779
SMILES
C1=CC(=C(C=C1N2C3=NC(=NC=C3N=N2)Cl)F)Cl
InChI
InChI=1S/C10H4Cl2FN5/c11-6-2-1-5(3-7(6)13)18-9-8(16-17-18)4-14-10(12)15-9/h1-4H
InChIKey
XEFCOQITPUOVCQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
64.43
TPSA
56.49

LogP / Solubility

WLOGP
2.66
MLOGP
2.35
XLogP3
3.1
Consensus LogP
2.7
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly 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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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