![CAS 851116-15-9 [3-(4-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL]ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB1114234.gif)
CAS RN: 851116-15-9
[3-(4-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL]ACETIC ACID
- Product code: SSC-193188
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 | Hong Kong | Inquiry |
851116-15-9 / 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetic acid
Basic Information
CAS
851116-15-9
Multi CAS
No
Molecular Formula
C10H8CLN3O2S
Molecular Weight
269.710000
Exact Mass
269.002575
InChI
InChI=1S/C10H8ClN3O2S/c11-7-3-1-6(2-4-7)9-12-13-10(17)14(9)5-8(15)16/h1-4H,5H2,(H,13,17)(H,15,16)
InChIKey
OWNDSFNHTCIVEX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.49
TPSA
70.91
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
1.9
Consensus LogP
2.11
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.7
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
1.5
Customers Also Viewed
-
![CAS 851116-20-6 2-(5,7-DiMethyl-[1,2,4]triazolo[1,5-a]pyriMidin-6-yl)acetic acid molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
2-(5,7-DiMethyl-[1,2,4]triazolo[1,5-a]pyriMidin-6-yl)acetic acid
- CAS RN: 851116-20-6
- Product Code: SSC-193189
-
-
-
3-AMINO-N,N-DIETHYL-4-(4-METHYLPIPERAZIN-1-YL)BENZENESULFONAMIDE
- CAS RN: 851169-39-6
- Product Code: SSC-193195
-
2-(4-FLUORO-PHENYL)-2-MORPHOLIN-4-YL-ETHYLAMINE
- CAS RN: 851169-46-5
- Product Code: SSC-193196
-
2-[2-(4-BROMOPHENYL)VINYL]-4-CHLORO-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDINE
- CAS RN: 851169-47-6
- Product Code: SSC-193197
![CAS 851116-20-6 2-(5,7-DiMethyl-[1,2,4]triazolo[1,5-a]pyriMidin-6-yl)acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/851116-20-6.gif)
![CAS 851169-47-6 2-[2-(4-BROMOPHENYL)VINYL]-4-CHLORO-5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/851169-47-6.gif)