![CAS 731827-00-2 [[5-(4-FLUOROPHENYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1180439.gif)
CAS RN: 731827-00-2
[[5-(4-FLUOROPHENYL)-4-PHENYL-4H-1,2,4-TRIAZOL-3-YL]THIO]ACETIC ACID
- Product code: SSC-182650
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
731827-00-2 / 2-[[5-(4-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Basic Information
CAS
731827-00-2
Multi CAS
No
Molecular Formula
C16FH12N3O2S
Molecular Weight
329.400000
Exact Mass
329.063426
InChI
InChI=1S/C16H12FN3O2S/c17-12-8-6-11(7-9-12)15-18-19-16(23-10-14(21)22)20(15)13-4-2-1-3-5-13/h1-9H,10H2,(H,21,22)
InChIKey
IDFOHMGTLKLWGA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.11
TPSA
68.01
LogP / Solubility
WLOGP
3.25
MLOGP
2.88
XLogP3
3.3
Consensus LogP
3.14
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.1
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)
-2.42
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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![CAS 731827-29-5 2-CHLORO-N-[(2Z)-3-(2,4-DICHLOROBENZYL)-1,3-THIAZOL-2(3H)-YLIDENE]ACETAMIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0226374.gif)
