CAS RN: 335255-80-6
3-(4H-1,2,4-TRIAZOL-4-YL)BENZOIC ACID
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS335255-80-6
- Purity/Analytical Methods: >99.0%
335255-80-6 / 3-(1,2,4-triazol-4-yl)benzoic acid
Basic Information
CAS
335255-80-6
Multi CAS
No
Molecular Formula
C9H7N3O2
Molecular Weight
189.170000
Exact Mass
189.053826
InChI
InChI=1S/C9H7N3O2/c13-9(14)7-2-1-3-8(4-7)12-5-10-11-6-12/h1-6H,(H,13,14)
InChIKey
CFDCJKUCKNZXBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.32
TPSA
68.01
LogP / Solubility
WLOGP
0.97
MLOGP
0.85
XLogP3
0.6
Consensus LogP
0.81
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-3.19
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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