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CAS 133855-98-8 1-[[(2S,3S)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole molecular structure lightbox
CAS RN: 133855-98-8

1-[[(2S,3S)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

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  • Product code: starshine_CAS133855-98-8
  • Purity/Analytical Methods: >99.0%
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133855-98-8 / 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

Standard CAS: 133855-98-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
133855-98-8
Multi CAS
No
Molecular Formula
C17H13ClFN3O
Molecular Weight
329.800000
Exact Mass
329.073118
SMILES
C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl
InChI
InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
InChIKey
ZMYFCFLJBGAQRS-IAGOWNOFSA-N

Physical Properties

Physical Description
Solid; [Merck Index]
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
83.38
TPSA
43.24

LogP / Solubility

WLOGP
3.74
MLOGP
3.3
XLogP3
3.2
Consensus LogP
3.41
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

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
4

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Danger Warning
GHS Hazard Statements
H351: Suspected of causing cancer [Warning Carcinogenicity] H360Df: May damage the unborn child; Suspected of damaging fertility [Danger Reproductive toxicity] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360 (80.5%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501

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