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CAS 1372784-40-1 5-(4-Chlorophenethylsulfonyl)-1-phenyl-1H-tetrazole molecular structure lightbox
CAS RN: 1372784-40-1

5-(4-Chlorophenethylsulfonyl)-1-phenyl-1H-tetrazole

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3 package records0 with current stock1 grade group
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Batchno.20251129 100mg Out of stock Inquiry
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  • Product code: starshine_CAS1372784-40-1
  • Purity/Analytical Methods: >99.0%
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1372784-40-1 / 5-[2-(4-chlorophenyl)ethylsulfonyl]-1-phenyltetrazole

Standard CAS: 1372784-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1372784-40-1
Multi CAS
No
Molecular Formula
C15H13ClN4O2S
Molecular Weight
348.800000
Exact Mass
348.044775
SMILES
C1=CC=C(C=C1)N2C(=NN=N2)S(=O)(=O)CCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H13ClN4O2S/c16-13-8-6-12(7-9-13)10-11-23(21,22)15-17-18-19-20(15)14-4-2-1-3-5-14/h1-9H,10-11H2
InChIKey
NAKVUIUBKDCGGQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.13
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
86.36
TPSA
77.74

LogP / Solubility

WLOGP
2.33
MLOGP
2.07
XLogP3
3.4
Consensus LogP
2.6
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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