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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
16681-76-8 / 4-methyl-1,2,4-triazol-3-amine
Basic Information
CAS
16681-76-8
Multi CAS
No
Molecular Formula
C3H6N4
Molecular Weight
98.110000
Exact Mass
98.059246
SMILES
CN1C=NN=C1N
InChI
InChI=1S/C3H6N4/c1-7-2-5-6-3(7)4/h2H,1H3,(H2,4,6)
InChIKey
UQUDZKOREXYFDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
4
H-bond donors
1
Molar refractivity
25.42
TPSA
56.73
LogP / Solubility
WLOGP
-0.6
MLOGP
-0.54
XLogP3
-0.9
Consensus LogP
-0.68
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
0.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.2
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-3.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
