CAS RN: 1016798-54-1
5-amino-1H-1,2,4-triazole-3-carbonitrile
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260411 | 100mg | In stock | Tianjin, Wuhan | Inquiry | |
| Batchno.20260528 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20251023 | 1g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan | Inquiry | |
| Batchno.20250402 | 250mg | In stock | Shanghai, Tianjin | Inquiry | |
| Batchno.20251205 | 50mg | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry |
- Product code: starshine_CAS1016798-54-1
- Purity/Analytical Methods: >99.0%
1016798-54-1 / 3-amino-1H-1,2,4-triazole-5-carbonitrile
5-amino-1H-1,2,4-triazole-3-carbonitrile | RefChem:532054 | 821-806-6
Basic Information
CAS
1016798-54-1
Multi CAS
No
Molecular Formula
C3H3N5
Molecular Weight
109.090000
Exact Mass
109.038845
SMILES
C(#N)C1=NC(=NN1)N
InChI
InChI=1S/C3H3N5/c4-1-2-6-3(5)8-7-2/h(H3,5,6,7,8)
InChIKey
ABNCJPUPSBOIDL-UHFFFAOYSA-N
Synonyms
5-amino-1H-1,2,4-triazole-3-carbonitrile
RefChem:532054
821-806-6
MFCD09951792
3-amino-1H-1,2,4-triazole-5-carbonitrile
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
25.51
TPSA
91.38
LogP / Solubility
WLOGP
-0.74
MLOGP
-0.66
XLogP3
-0.3
Consensus LogP
-0.57
Log S (ESOL)
-0.51
Class (ESOL)
Very soluble
Log S (Ali)
0.08
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.25
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)
-3.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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