CAS RN: 451501-91-0
5-BENZYL-4-(4-CHLOROPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
- Product code: SSC-152971
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 | Shenzhen | Inquiry |
451501-91-0 / 3-benzyl-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
Basic Information
CAS
451501-91-0
Multi CAS
No
Molecular Formula
C15H12CLN3S
Molecular Weight
301.800000
Exact Mass
301.044046
InChI
InChI=1S/C15H12ClN3S/c16-12-6-8-13(9-7-12)19-14(17-18-15(19)20)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
InChIKey
JDJDUNCKBAJQLX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.01
TPSA
33.61
LogP / Solubility
WLOGP
4.17
MLOGP
3.69
XLogP3
3.8
Consensus LogP
3.89
Log S (ESOL)
-4.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
Class (SILICOS-IT)
Slightly soluble
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)
-1.6
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
1.5
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![CAS 452105-23-6 1H-Pyrrole-3-carboxaMide, 5-[(Z)-(5-fluoro-1,2-dihydro-2-oxo-3H-indol-3-ylidene)Methyl]-N-[(2S)-2-hydroxy-3-(4-Morpholinyl)propyl]-2,4-diMethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/452105-23-6.gif)