![CAS 721916-31-0 4-(5-CHLORO-2-METHOXY-PHENYL)-5-(3-CHLORO-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2433914.gif)
CAS RN: 721916-31-0
4-(5-CHLORO-2-METHOXY-PHENYL)-5-(3-CHLORO-PHENYL)-4H-[1,2,4]TRIAZOLE-3-THIOL
- Product code: SSC-181736
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 | Shenzhen | Inquiry |
721916-31-0 / 4-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)-1H-1,2,4-triazole-5-thione
Basic Information
CAS
721916-31-0
Multi CAS
No
Molecular Formula
C15H11CL2N3OS
Molecular Weight
352.200000
Exact Mass
350.999989
InChI
InChI=1S/C15H11Cl2N3OS/c1-21-13-6-5-11(17)8-12(13)20-14(18-19-15(20)22)9-3-2-4-10(16)7-9/h2-8H,1H3,(H,19,22)
InChIKey
FHRWMNKSERVEJD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
90.76
TPSA
42.84
LogP / Solubility
WLOGP
4.91
MLOGP
4.34
XLogP3
4.4
Consensus LogP
4.55
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.39
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
Yes
Log Kp (skin permeation)
-1.38
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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![CAS 721927-59-9 Carbamic acid, [(1S)-2-hydroxy-1-(methoxymethyl)ethyl]-, 1,1-dimethylethyl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/721927-59-9.gif)
