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CAS 338393-13-8 3-[(4-METHYLBENZYL)SULFONYL]-1H-1,2,4-TRIAZOLE molecular structure lightbox
CAS RN: 338393-13-8

3-[(4-METHYLBENZYL)SULFONYL]-1H-1,2,4-TRIAZOLE

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Batchno.20250108 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS338393-13-8
  • Purity/Analytical Methods: >99.0%
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338393-13-8 / 5-[(4-methylphenyl)methylsulfonyl]-1H-1,2,4-triazole

Standard CAS: 338393-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
338393-13-8
Multi CAS
No
Molecular Formula
C10H11N3O2S
Molecular Weight
237.280000
Exact Mass
237.057198
InChI
InChI=1S/C10H11N3O2S/c1-8-2-4-9(5-3-8)6-16(14,15)10-11-7-12-13-10/h2-5,7H,6H2,1H3,(H,11,12,13)
InChIKey
YYQTWXHTIYSIRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.45
TPSA
75.71

LogP / Solubility

WLOGP
1.09
MLOGP
0.96
XLogP3
1.4
Consensus LogP
1.15
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

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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