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CAS 2376054-07-6 4,4′-((4-(4H-1,2,4-triazol-4-yl)phenyl)azanediyl)dibenzoic acid molecular structure lightbox
CAS RN: 2376054-07-6

4,4′-((4-(4H-1,2,4-triazol-4-yl)phenyl)azanediyl)dibenzoic acid

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250131 100mg Out of stock Inquiry
Batchno.20251103 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20250119 1g Out of stock Inquiry
Batchno.20260503 250mg Out of stock Inquiry
  • Product code: starshine_CAS2376054-07-6
  • Purity/Analytical Methods: >99.0%
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2376054-07-6 / 4-(4-carboxy-N-[4-(1,2,4-triazol-4-yl)phenyl]anilino)benzoic acid

Standard CAS: 2376054-07-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2376054-07-6
Multi CAS
No
Molecular Formula
C22H16N4O4
Molecular Weight
400.400000
Exact Mass
400.117155
SMILES
C1=CC(=CC=C1C(=O)O)N(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)N4C=NN=C4
InChI
InChI=1S/C22H16N4O4/c27-21(28)15-1-5-18(6-2-15)26(19-7-3-16(4-8-19)22(29)30)20-11-9-17(10-12-20)25-13-23-24-14-25/h1-14H,(H,27,28)(H,29,30)
InChIKey
IWLLKVQJZYERNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
23
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
109.96
TPSA
108.55

LogP / Solubility

WLOGP
4.13
MLOGP
3.66
XLogP3
3.4
Consensus LogP
3.73
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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