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CAS 216144-09-1 5-(3-TRIFLUOROMETHOXYPHENYL)-1H-TETRAZOLE molecular structure lightbox
CAS RN: 216144-09-1

5-(3-TRIFLUOROMETHOXYPHENYL)-1H-TETRAZOLE

  • Product code: SSC-103583
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 216144-09-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 5 In Stock Beijing Inquiry
0.25g ≥97% 5 In Stock Shenzhen Inquiry
1g ≥97% 5 In Stock Beijing Inquiry
5g ≥97% 5 In Stock Shanghai Inquiry

216144-09-1 / 5-[3-(trifluoromethoxy)phenyl]-2H-tetrazole

Standard CAS: 216144-09-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216144-09-1
Multi CAS
No
Molecular Formula
C8H5F3N4O
Molecular Weight
230.150000
Exact Mass
230.041545
SMILES
C1=CC(=CC(=C1)OC(F)(F)F)C2=NNN=N2
InChI
InChI=1S/C8H5F3N4O/c9-8(10,11)16-6-3-1-2-5(4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15)
InChIKey
YKYWVXHVSVSQOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.3
TPSA
63.69

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
2.3
Consensus LogP
1.88
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

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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