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CAS 924868-97-3 4-(CHLOROMETHYL)-1-PHENYL-1H-1,2,3-TRIAZOLE molecular structure lightbox
CAS RN: 924868-97-3

4-(CHLOROMETHYL)-1-PHENYL-1H-1,2,3-TRIAZOLE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250502 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS924868-97-3
  • Purity/Analytical Methods: >99.0%
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924868-97-3 / 4-(chloromethyl)-1-phenyltriazole

Standard CAS: 924868-97-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
924868-97-3
Multi CAS
No
Molecular Formula
C9H8CLN3
Molecular Weight
193.630000
Exact Mass
193.040675
InChI
InChI=1S/C9H8ClN3/c10-6-8-7-13(12-11-8)9-4-2-1-3-5-9/h1-5,7H,6H2
InChIKey
AHQUALIGAOCMNW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
50.92
TPSA
30.71

LogP / Solubility

WLOGP
2.01
MLOGP
1.76
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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