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CAS 125620-15-7 1-[3-(1H-TETRAZOL-1-YL)PHENYL]ETHANONE molecular structure lightbox
CAS RN: 125620-15-7

1-[3-(1H-TETRAZOL-1-YL)PHENYL]ETHANONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260104 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS125620-15-7
  • Purity/Analytical Methods: >99.0%
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125620-15-7 / 1-[3-(tetrazol-1-yl)phenyl]ethanone

Standard CAS: 125620-15-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125620-15-7
Multi CAS
No
Molecular Formula
C9H8N4O
Molecular Weight
188.190000
Exact Mass
188.069811
SMILES
CC(=O)C1=CC(=CC=C1)N2C=NN=N2
InChI
InChI=1S/C9H8N4O/c1-7(14)8-3-2-4-9(5-8)13-6-10-11-12-13/h2-6H,1H3
InChIKey
AWLGWHRYGSCBPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
49.16
TPSA
60.67

LogP / Solubility

WLOGP
0.86
MLOGP
0.76
XLogP3
0.8
Consensus LogP
0.81
Log S (ESOL)
-2
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
Class (SILICOS-IT)
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)
-3.25

Drug-likeness / Medicinal Chemistry

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

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