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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
22819-07-4 / 5-benzyl-1H-1,2,4-triazol-3-amine
Basic Information
CAS
22819-07-4
Multi CAS
No
Molecular Formula
C9H10N4
Molecular Weight
174.200000
Exact Mass
174.090546
SMILES
C1=CC=C(C=C1)CC2=NC(=NN2)N
InChI
InChI=1S/C9H10N4/c10-9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,13)
InChIKey
QGLMSZQOJZAPSZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.04
TPSA
67.59
LogP / Solubility
WLOGP
0.98
MLOGP
0.86
XLogP3
1.6
Consensus LogP
1.15
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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5,5′-Diamino-3,3′-bis-1,2,4-triazole
- CAS RN: 22819-10-9
- Product Code: starshine_CAS22819-10-9
- Purity/Analytical method: >99.0%
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