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CAS 923057-85-6 4-amino-3,5-bis(3-carboxyphenyl)-4H-1,2,4-triazole molecular structure lightbox
CAS RN: 923057-85-6

4-amino-3,5-bis(3-carboxyphenyl)-4H-1,2,4-triazole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251020 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: LINH887247
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923057-85-6 / 3-[4-amino-5-(3-carboxyphenyl)-1,2,4-triazol-3-yl]benzoic acid

Standard CAS: 923057-85-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
923057-85-6
Multi CAS
No
Molecular Formula
C16H12N4O4
Molecular Weight
324.290000
Exact Mass
324.085855
InChI
InChI=1S/C16H12N4O4/c17-20-13(9-3-1-5-11(7-9)15(21)22)18-19-14(20)10-4-2-6-12(8-10)16(23)24/h1-8H,17H2,(H,21,22)(H,23,24)
InChIKey
FBOJVQHWWJXBET-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
17
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
84.96
TPSA
131.33

LogP / Solubility

WLOGP
1.72
MLOGP
1.53
XLogP3
1.6
Consensus LogP
1.62
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.48

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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