CAS RN: 2111824-48-5
2-(1H-1,2,4-triazol-1-yl)benzene-1,3,5-tricarboxylic acid
Product Availability
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2 package records0 with current stock1 grade group
- Product code: LINH887243
2111824-48-5 / 2-(1,2,4-triazol-1-yl)benzene-1,3,5-tricarboxylic acid
Basic Information
CAS
2111824-48-5
Multi CAS
No
Molecular Formula
C11H7N3O6
Molecular Weight
277.190000
Exact Mass
277.033485
SMILES
C1=C(C=C(C(=C1C(=O)O)N2C=NC=N2)C(=O)O)C(=O)O
InChI
InChI=1S/C11H7N3O6/c15-9(16)5-1-6(10(17)18)8(7(2-5)11(19)20)14-4-12-3-13-14/h1-4H,(H,15,16)(H,17,18)(H,19,20)
InChIKey
SIWBDAMXUPDDDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
62.24
TPSA
142.61
LogP / Solubility
WLOGP
0.36
MLOGP
0.33
XLogP3
0.2
Consensus LogP
0.3
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
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)
-4.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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