CAS RN: 2227468-63-3
1,3-Benzenedicarboxylic acid, 4,6-di-1H-1,2,4-triazol-1-yl-
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS2227468-63-3
- Purity/Analytical Methods: >99.0%
2227468-63-3 / 4,6-bis(1,2,4-triazol-1-yl)benzene-1,3-dicarboxylic acid
Basic Information
CAS
2227468-63-3
Multi CAS
No
Molecular Formula
C12H8N6O4
Molecular Weight
300.230000
Exact Mass
300.060703
SMILES
C1=C(C(=CC(=C1C(=O)O)N2C=NC=N2)N3C=NC=N3)C(=O)O
InChI
InChI=1S/C12H8N6O4/c19-11(20)7-1-8(12(21)22)10(18-6-14-4-16-18)2-9(7)17-5-13-3-15-17/h1-6H,(H,19,20)(H,21,22)
InChIKey
AJGSSDYXGGRSOA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
70.19
TPSA
136.02
LogP / Solubility
WLOGP
0.24
MLOGP
0.23
XLogP3
0.5
Consensus LogP
0.32
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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