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CAS 743452-47-3 [[4-(4-METHOXYPHENYL)-5-METHYL-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID molecular structure lightbox
CAS RN: 743452-47-3

[[4-(4-METHOXYPHENYL)-5-METHYL-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID

  • Product code: SSC-183801
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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: 1g
  • 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 743452-47-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

743452-47-3 / 2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Standard CAS: 743452-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
743452-47-3
Multi CAS
No
Molecular Formula
C12H13N3O3S
Molecular Weight
279.320000
Exact Mass
279.067762
InChI
InChI=1S/C12H13N3O3S/c1-8-13-14-12(19-7-11(16)17)15(8)9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKey
WJPWRRYJONISQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
71.01
TPSA
77.24

LogP / Solubility

WLOGP
1.76
MLOGP
1.56
XLogP3
1.9
Consensus LogP
1.74
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly 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)
-3.17

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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