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CAS 1912400-29-3 3-(3-(TrifluoroMethylthio)phenyl)-1H-pyrazol-5-aMine molecular structure lightbox
CAS RN: 1912400-29-3

3-(3-(TrifluoroMethylthio)phenyl)-1H-pyrazol-5-aMine

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3 package records0 with current stock2 grade groups
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Batchno.20260111 1g Out of stock Inquiry
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  • Product code: starshine_CAS1912400-29-3
  • Purity/Analytical Methods: >99.0%
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1912400-29-3 / 5-[3-(trifluoromethylsulfanyl)phenyl]-1H-pyrazol-3-amine

Standard CAS: 1912400-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1912400-29-3
Multi CAS
No
Molecular Formula
C10H8F3N3S
Molecular Weight
259.250000
Exact Mass
259.039103
SMILES
C1=CC(=CC(=C1)SC(F)(F)F)C2=CC(=NN2)N
InChI
InChI=1S/C10H8F3N3S/c11-10(12,13)17-7-3-1-2-6(4-7)8-5-9(14)16-15-8/h1-5H,(H3,14,15,16)
InChIKey
CKLJHTSLMLGPRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
60.35
TPSA
54.7

LogP / Solubility

WLOGP
3.27
MLOGP
2.89
XLogP3
3.3
Consensus LogP
3.15
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98

Drug-likeness / Medicinal Chemistry

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

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