CAS RN: 817177-66-5
4-Amino-1-methyl-4H-1,2,4-triazol-1-ium nitrate
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.20260630 | 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: LINA900177
817177-66-5 / 1-methyl-1,2,4-triazol-4-ium-4-amine nitrate
Basic Information
CAS
817177-66-5
Multi CAS
Yes
Molecular Formula
C3H7N5O3
Molecular Weight
161.120000
Exact Mass
161.054889
InChI
InChI=1S/C3H7N4.NO3/c1-6-3-7(4)2-5-6;2-1(3)4/h2-3H,4H2,1H3;/q+1;-1
InChIKey
MJVRCMNTQOWYAH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
6
H-bond donors
1
Molar refractivity
33.91
TPSA
113.92
LogP / Solubility
WLOGP
-1.82
MLOGP
-1.6
XLogP3
-1.82
Consensus LogP
-1.75
Log S (ESOL)
-0.03
Class (ESOL)
Very soluble
Log S (Ali)
0.43
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.8
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)
-4.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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3,5-Di(pyridin-4-yl)-4H-1,2,4-triazol-4-amine
- CAS RN: 38634-05-8
- Product Code: LIND887194
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