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CAS 136815-80-0 1-(2-chloro-4-(4-chlorophenoxy)phenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one molecular structure lightbox
CAS RN: 136815-80-0

1-(2-chloro-4-(4-chlorophenoxy)phenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260515 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS136815-80-0
  • Purity/Analytical Methods: >99.0%
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136815-80-0 / 1-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-(1,2,4-triazol-1-yl)ethanone

Standard CAS: 136815-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136815-80-0
Multi CAS
No
Molecular Formula
C16H11Cl2N3O2
Molecular Weight
348.200000
Exact Mass
347.022832
SMILES
C1=CC(=CC=C1OC2=CC(=C(C=C2)C(=O)CN3C=NC=N3)Cl)Cl
InChI
InChI=1S/C16H11Cl2N3O2/c17-11-1-3-12(4-2-11)23-13-5-6-14(15(18)7-13)16(22)8-21-10-19-9-20-21/h1-7,9-10H,8H2
InChIKey
HCYKJGWQCCFTNV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
17
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
87.33
TPSA
57.01

LogP / Solubility

WLOGP
4.26
MLOGP
3.77
XLogP3
4.3
Consensus LogP
4.11
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.82

Drug-likeness / Medicinal Chemistry

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

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