CAS RN: 109220-26-0
4-(4-METHOXYPHENYL)-5-PYRIDIN-4-YL-4H-1,2,4-TRIAZOLE-3-THIOL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260307 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS109220-26-0
- Purity/Analytical Methods: >99.0%
109220-26-0 / 4-(4-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
4-(4-methoxyphenyl)-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol | 4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol | 4-(4-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Basic Information
CAS
109220-26-0
Multi CAS
No
Molecular Formula
C14H12N4OS
Molecular Weight
284.340000
Exact Mass
284.073182
SMILES
COC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=NC=C3
InChI
InChI=1S/C14H12N4OS/c1-19-12-4-2-11(3-5-12)18-13(16-17-14(18)20)10-6-8-15-9-7-10/h2-9H,1H3,(H,17,20)
InChIKey
MBKUEKQPGNCQRO-UHFFFAOYSA-N
Synonyms
4-(4-methoxyphenyl)-5-pyridin-4-yl-4H-1,2,4-triazole-3-thiol
4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol
4-(4-methoxyphenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
4-(4-methoxyphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thiol
4-(4-Methoxyphenyl)-5-(4-pyridinyl)-4H-1,2,4-triazole-3-thiol
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.53
TPSA
55.73
LogP / Solubility
WLOGP
3
MLOGP
2.65
XLogP3
2.1
Consensus LogP
2.58
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
Class (SILICOS-IT)
Slightly 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)
-2.32
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
1.5
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