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CAS 741731-81-7 [[5-(4-FLUOROPHENYL)-4-(TETRAHYDROFURAN-2-YLMETHYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID molecular structure lightbox
CAS RN: 741731-81-7

[[5-(4-FLUOROPHENYL)-4-(TETRAHYDROFURAN-2-YLMETHYL)-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID

  • Product code: SSC-183615
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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 741731-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

741731-81-7 / 2-[[5-(4-fluorophenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Standard CAS: 741731-81-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
741731-81-7
Multi CAS
No
Molecular Formula
C15FH16N3O3S
Molecular Weight
337.400000
Exact Mass
337.089641
InChI
InChI=1S/C15H16FN3O3S/c16-11-5-3-10(4-6-11)14-17-18-15(23-9-13(20)21)19(14)8-12-2-1-7-22-12/h3-6,12H,1-2,7-9H2,(H,20,21)
InChIKey
ORDUAXVHGGNNRB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
82.75
TPSA
77.24

LogP / Solubility

WLOGP
2.44
MLOGP
2.16
XLogP3
2
Consensus LogP
2.2
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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