CAS RN: 937-02-0
5-tert-butyl-1,2,4-triazin-3-amine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS937-02-0
- Purity/Analytical Methods: >99.0%
937-02-0 / 5-tert-butyl-1,2,4-triazin-3-amine
Basic Information
CAS
937-02-0
Multi CAS
No
Molecular Formula
C7H12N4
Molecular Weight
152.200000
Exact Mass
152.106196
InChI
InChI=1S/C7H12N4/c1-7(2,3)5-4-9-11-6(8)10-5/h4H,1-3H3,(H2,8,10,11)
InChIKey
YZJGYNAJPHDUCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.94
TPSA
64.69
LogP / Solubility
WLOGP
0.75
MLOGP
0.66
XLogP3
0.6
Consensus LogP
0.67
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.35
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
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)
-3.12
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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