![CAS 684249-99-8 (3,5-DIMETHYL-[1,2,4]TRIAZOL-1-YL)-ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/684249-99-8.gif)
CAS RN: 684249-99-8
(3,5-DIMETHYL-[1,2,4]TRIAZOL-1-YL)-ACETIC ACID
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS684249-99-8
- Purity/Analytical Methods: >99.0%
684249-99-8 / 2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetic acid
Basic Information
CAS
684249-99-8
Multi CAS
No
Molecular Formula
C6H9N3O2
Molecular Weight
155.150000
Exact Mass
155.069477
InChI
InChI=1S/C6H9N3O2/c1-4-7-5(2)9(8-4)3-6(10)11/h3H2,1-2H3,(H,10,11)
InChIKey
HUUAJCXSNXEPAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
37.13
TPSA
68.01
LogP / Solubility
WLOGP
-0.02
MLOGP
-0.02
XLogP3
0.5
Consensus LogP
0.15
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-0.82
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.89
Class (SILICOS-IT)
Very 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)
-3.68
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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