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CAS 1312782-54-9 1H-1,2,3-Triazole, 5-[4-(trifluoromethoxy)phenyl]- molecular structure lightbox
CAS RN: 1312782-54-9

1H-1,2,3-Triazole, 5-[4-(trifluoromethoxy)phenyl]-

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Batchno.20260609 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1312782-54-9
  • Purity/Analytical Methods: >99.0%
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1312782-54-9 / 4-[4-(trifluoromethoxy)phenyl]-2H-triazole

Standard CAS: 1312782-54-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1312782-54-9
Multi CAS
No
Molecular Formula
C9H6F3N3O
Molecular Weight
229.160000
Exact Mass
229.046296
SMILES
C1=CC(=CC=C1C2=NNN=C2)OC(F)(F)F
InChI
InChI=1S/C9H6F3N3O/c10-9(11,12)16-7-3-1-6(2-4-7)8-5-13-15-14-8/h1-5H,(H,13,14,15)
InChIKey
YETURJKQGJAINS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.5
TPSA
50.8

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.4
Consensus LogP
2.29
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

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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