![CAS 2001066-82-4 Benzenamine, 4-(4H-1,2,4-triazol-4-yl)-N,N-bis[4-(4H-1,2,4-triazol-4-yl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2001066-82-4.png)
CAS RN: 2001066-82-4
Benzenamine, 4-(4H-1,2,4-triazol-4-yl)-N,N-bis[4-(4H-1,2,4-triazol-4-yl)phenyl]-
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS2001066-82-4
- Purity/Analytical Methods: >99.0%
2001066-82-4 / 4-(1,2,4-triazol-4-yl)-N,N-bis[4-(1,2,4-triazol-4-yl)phenyl]aniline
Basic Information
CAS
2001066-82-4
Multi CAS
No
Molecular Formula
C24H18N10
Molecular Weight
446.500000
Exact Mass
446.171591
SMILES
C1=CC(=CC=C1N2C=NN=C2)N(C3=CC=C(C=C3)N4C=NN=C4)C5=CC=C(C=C5)N6C=NN=C6
InChI
InChI=1S/C24H18N10/c1-7-22(8-2-19(1)31-13-25-26-14-31)34(23-9-3-20(4-10-23)32-15-27-28-16-32)24-11-5-21(6-12-24)33-17-29-30-18-33/h1-18H
InChIKey
YXMJEZQIZABOHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
33
Rotatable bonds
6
H-bond acceptors
10
Molar refractivity
125.88
TPSA
95.37
LogP / Solubility
WLOGP
3.9
MLOGP
3.46
XLogP3
2.6
Consensus LogP
3.32
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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