![CAS 1423810-54-1 2H-Tetrazole, 5-[4-(1H-1,2,4-triazol-1-yl)phenyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1423810-54-1.png)
CAS RN: 1423810-54-1
2H-Tetrazole, 5-[4-(1H-1,2,4-triazol-1-yl)phenyl]-
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: LINH887186
1423810-54-1 / 5-[4-(1,2,4-triazol-1-yl)phenyl]-2H-tetrazole
Basic Information
CAS
1423810-54-1
Multi CAS
No
Molecular Formula
C9H7N7
Molecular Weight
213.200000
Exact Mass
213.076293
SMILES
C1=CC(=CC=C1C2=NNN=N2)N3C=NC=N3
InChI
InChI=1S/C9H7N7/c1-3-8(16-6-10-5-11-16)4-2-7(1)9-12-14-15-13-9/h1-6H,(H,12,13,14,15)
InChIKey
ZHDMYGJRWUULQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
54.53
TPSA
85.17
LogP / Solubility
WLOGP
0.45
MLOGP
0.4
XLogP3
0.9
Consensus LogP
0.58
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.7
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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