CAS RN: 1547010-07-0
4-Methyl-5-(Trifluoromethyl)-4H-1,2,4-Triazol-3-Amine
- Product code: SSC-064038
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1547010-07-0 / 4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-amine
Basic Information
CAS
1547010-07-0
Multi CAS
No
Molecular Formula
C4H5F3N4
Molecular Weight
166.100000
Exact Mass
166.046631
SMILES
CN1C(=NN=C1N)C(F)(F)F
InChI
InChI=1S/C4H5F3N4/c1-11-2(4(5,6)7)9-10-3(11)8/h1H3,(H2,8,10)
InChIKey
JRLCOCIDNHEROZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
30.42
TPSA
56.73
LogP / Solubility
WLOGP
0.42
MLOGP
0.36
Consensus LogP
0.26
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
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)
-3.44
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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