![CAS 175334-70-0 5-[5-(TRIFLUOROMETHYL)PYRID-2-YL]-1H-TETRAZOLE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/175334-70-0.gif)
CAS RN: 175334-70-0
5-[5-(TRIFLUOROMETHYL)PYRID-2-YL]-1H-TETRAZOLE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS175334-70-0
- Purity/Analytical Methods: >99.0%
175334-70-0 / 2-(2H-tetrazol-5-yl)-5-(trifluoromethyl)pyridine
Basic Information
CAS
175334-70-0
Multi CAS
No
Molecular Formula
C7H4F3N5
Molecular Weight
215.140000
Exact Mass
215.041880
SMILES
C1=CC(=NC=C1C(F)(F)F)C2=NNN=N2
InChI
InChI=1S/C7H4F3N5/c8-7(9,10)4-1-2-5(11-3-4)6-12-14-15-13-6/h1-3H,(H,12,13,14,15)
InChIKey
BVMGCUMMBHFKRM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.41
TPSA
67.35
LogP / Solubility
WLOGP
1.28
MLOGP
1.13
XLogP3
1
Consensus LogP
1.14
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately 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)
-3.12
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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