![CAS 721415-74-3 5-(3,4-DIMETHOXY-PHENYL)-4-(3-METHOXY-PROPYL)-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2668002.gif)
CAS RN: 721415-74-3
5-(3,4-DIMETHOXY-PHENYL)-4-(3-METHOXY-PROPYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
- Product code: SSC-181685
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 |
721415-74-3 / 3-(3,4-dimethoxyphenyl)-4-(3-methoxypropyl)-1H-1,2,4-triazole-5-thione
Basic Information
CAS
721415-74-3
Multi CAS
No
Molecular Formula
C14H19N3O3S
Molecular Weight
309.390000
Exact Mass
309.114713
InChI
InChI=1S/C14H19N3O3S/c1-18-8-4-7-17-13(15-16-14(17)21)10-5-6-11(19-2)12(9-10)20-3/h5-6,9H,4,7-8H2,1-3H3,(H,16,21)
InChIKey
UORURPCJFMFMQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
1
Molar refractivity
82.44
TPSA
61.3
LogP / Solubility
WLOGP
2.66
MLOGP
2.36
XLogP3
1.8
Consensus LogP
2.27
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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)
-2.72
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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