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CAS 138417-35-3 5-(4-FLUORO-PHENYL)-4-METHYL-4H-[1,2,4]TRIAZOLE-3-THIOL molecular structure lightbox
CAS RN: 138417-35-3

5-(4-FLUORO-PHENYL)-4-METHYL-4H-[1,2,4]TRIAZOLE-3-THIOL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251125 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS138417-35-3
  • Purity/Analytical Methods: >99.0%
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138417-35-3 / 3-(4-fluorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione

Standard CAS: 138417-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138417-35-3
Multi CAS
No
Molecular Formula
C9H8FN3S
Molecular Weight
209.250000
Exact Mass
209.042297
SMILES
CN1C(=NNC1=S)C2=CC=C(C=C2)F
InChI
InChI=1S/C9H8FN3S/c1-13-8(11-12-9(13)14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H,12,14)
InChIKey
APKMKRLELRQWEB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.79
TPSA
33.61

LogP / Solubility

WLOGP
2.28
MLOGP
2.01
XLogP3
1.7
Consensus LogP
2
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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