![CAS 842972-32-1 5,7-DIMETHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIMIDINE-3-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/842972-32-1.gif)
CAS RN: 842972-32-1
5,7-DIMETHYL-[1,2,4]TRIAZOLO[4,3-A]PYRIMIDINE-3-CARBOXYLIC ACID
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS842972-32-1
- Purity/Analytical Methods: >99.0%
842972-32-1 / 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid
Basic Information
CAS
842972-32-1
Multi CAS
Yes
Molecular Formula
C8H8N4O2
Molecular Weight
192.170000
Exact Mass
192.064726
InChI
InChI=1S/C8H8N4O2/c1-4-3-5(2)12-6(7(13)14)10-11-8(12)9-4/h3H,1-2H3,(H,13,14)
InChIKey
YFTGQBVYIOJXMV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
47.22
TPSA
80.38
LogP / Solubility
WLOGP
0.44
MLOGP
0.39
XLogP3
0.8
Consensus LogP
0.54
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.58
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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