![CAS 793727-84-1 3-[4-BUTYL-3-(4-CHLOROPHENYL)-5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL]PROPANOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1668313.gif)
CAS RN: 793727-84-1
3-[4-BUTYL-3-(4-CHLOROPHENYL)-5-THIOXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL]PROPANOIC ACID
- Product code: SSC-188565
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
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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
793727-84-1 / 3-[4-butyl-3-(4-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid
Basic Information
CAS
793727-84-1
Multi CAS
No
Molecular Formula
C15H18CLN3O2S
Molecular Weight
339.800000
Exact Mass
339.080826
InChI
InChI=1S/C15H18ClN3O2S/c1-2-3-9-18-14(11-4-6-12(16)7-5-11)17-19(15(18)22)10-8-13(20)21/h4-7H,2-3,8-10H2,1H3,(H,20,21)
InChIKey
OVLBOIPEWYCAOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
88.66
TPSA
60.05
LogP / Solubility
WLOGP
4.01
MLOGP
3.54
XLogP3
3.2
Consensus LogP
3.58
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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