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CAS 1492195-35-3 4-(3-chlorophenyl)-1H-1,2,3-triazole-5-carboxylic acid molecular structure lightbox
CAS RN: 1492195-35-3

4-(3-chlorophenyl)-1H-1,2,3-triazole-5-carboxylic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250711 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1492195-35-3
  • Purity/Analytical Methods: >99.0%
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1492195-35-3 / 5-(3-chlorophenyl)-2H-triazole-4-carboxylic acid

Standard CAS: 1492195-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1492195-35-3
Multi CAS
No
Molecular Formula
C9H6ClN3O2
Molecular Weight
223.610000
Exact Mass
223.014854
SMILES
C1=CC(=CC(=C1)Cl)C2=NNN=C2C(=O)O
InChI
InChI=1S/C9H6ClN3O2/c10-6-3-1-2-5(4-6)7-8(9(14)15)12-13-11-7/h1-4H,(H,14,15)(H,11,12,13)
InChIKey
KLLGDGNXUGMVQK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.79
TPSA
78.87

LogP / Solubility

WLOGP
1.82
MLOGP
1.61
XLogP3
1.7
Consensus LogP
1.71
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.79

Drug-likeness / Medicinal Chemistry

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

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