![CAS 750624-67-0 4-ETHYL-5-[3-(PYRROLIDIN-1-YLSULFONYL)PHENYL]-4H-1,2,4-TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2463908.gif)
CAS RN: 750624-67-0
4-ETHYL-5-[3-(PYRROLIDIN-1-YLSULFONYL)PHENYL]-4H-1,2,4-TRIAZOLE-3-THIOL
- Product code: SSC-184576
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 | Hong Kong | Inquiry |
750624-67-0 / 4-ethyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
Basic Information
CAS
750624-67-0
Multi CAS
No
Molecular Formula
C14H18N4O2S2
Molecular Weight
338.500000
Exact Mass
338.087118
InChI
InChI=1S/C14H18N4O2S2/c1-2-18-13(15-16-14(18)21)11-6-5-7-12(10-11)22(19,20)17-8-3-4-9-17/h5-7,10H,2-4,8-9H2,1H3,(H,16,21)
InChIKey
HMOVMLOEUGBELM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.51
TPSA
70.99
LogP / Solubility
WLOGP
2.41
MLOGP
2.14
XLogP3
1.6
Consensus LogP
2.05
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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