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CAS 854137-71-6 2-(3-MERCAPTO-5-THIEN-2-YL-4H-1,2,4-TRIAZOL-4-YL)PROPANOIC ACID molecular structure lightbox
CAS RN: 854137-71-6

2-(3-MERCAPTO-5-THIEN-2-YL-4H-1,2,4-TRIAZOL-4-YL)PROPANOIC ACID

  • Product code: SSC-193782
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 854137-71-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

854137-71-6 / 2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanoic acid

Standard CAS: 854137-71-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854137-71-6
Multi CAS
Yes
Molecular Formula
C9H9N3O2S2
Molecular Weight
255.300000
Exact Mass
255.013619
InChI
InChI=1S/C9H9N3O2S2/c1-5(8(13)14)12-7(10-11-9(12)15)6-3-2-4-16-6/h2-5H,1H3,(H,11,15)(H,13,14)
InChIKey
MTCPVWYULUALKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.07
TPSA
70.91

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
1.6
Consensus LogP
1.98
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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