CAS RN: 25688-67-9
1-methyl-1H-1,2,4-triazole-3,5-diamine(SALTDATA: HCl 0.5H2O)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250130 | 2g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS25688-67-9
- Purity/Analytical Methods: >99.0%
25688-67-9 / 1-methyl-1,2,4-triazole-3,5-diamine
Basic Information
CAS
25688-67-9
Multi CAS
No
Molecular Formula
C3H7N5
Molecular Weight
113.120000
Exact Mass
113.070145
SMILES
CN1C(=NC(=N1)N)N
InChI
InChI=1S/C3H7N5/c1-8-3(5)6-2(4)7-8/h1H3,(H4,4,5,6,7)
InChIKey
REFNCKLJAUXDRN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
5
H-bond donors
2
Molar refractivity
29.83
TPSA
82.75
LogP / Solubility
WLOGP
-1.02
MLOGP
-0.91
XLogP3
-0.7
Consensus LogP
-0.88
Log S (ESOL)
-0.36
Class (ESOL)
Very soluble
Log S (Ali)
0.25
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.45
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.13
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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