CAS RN: 681004-60-4
4,4′-(1,4-phenylene)bis(4H-1,2,4-triazole)
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS681004-60-4
- Purity/Analytical Methods: >99.0%
681004-60-4 / 4-[4-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazole
Basic Information
CAS
681004-60-4
Multi CAS
No
Molecular Formula
C10H8N6
Molecular Weight
212.210000
Exact Mass
212.081044
InChI
InChI=1S/C10H8N6/c1-2-10(16-7-13-14-8-16)4-3-9(1)15-5-11-12-6-15/h1-8H
InChIKey
YLVOERRBUWBZGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
56.28
TPSA
61.42
LogP / Solubility
WLOGP
0.85
MLOGP
0.75
XLogP3
0.2
Consensus LogP
0.6
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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