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CAS 1421919-75-6 (Z)-3-(3-(3,5-bis(trifluoroMethyl)phenyl)-1H-1,2,4-triazol-1-yl)-1-(3,3- molecular structure lightbox
CAS RN: 1421919-75-6

(Z)-3-(3-(3,5-bis(trifluoroMethyl)phenyl)-1H-1,2,4-triazol-1-yl)-1-(3,3-

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8 package records6 with current stock1 grade group
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Batchno.20251227 100mg In stock Shanghai Inquiry
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Batchno.20260602 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1421919-75-6
  • Purity/Analytical Methods: >99.0%
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1421919-75-6 / (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one

Standard CAS: 1421919-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421919-75-6
Multi CAS
No
Molecular Formula
C16H10F8N4O
Molecular Weight
426.260000
Exact Mass
426.072686
SMILES
C1C(CN1C(=O)/C=C\N2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)(F)F
InChI
InChI=1S/C16H10F8N4O/c17-14(18)6-27(7-14)12(29)1-2-28-8-25-13(26-28)9-3-10(15(19,20)21)5-11(4-9)16(22,23)24/h1-5,8H,6-7H2/b2-1+
InChIKey
JCHAWRDHMUSLMM-OWOJBTEDSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
82.32
TPSA
51.02

LogP / Solubility

WLOGP
3.93
MLOGP
3.49
XLogP3
3.6
Consensus LogP
3.67
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.89
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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