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CAS 56616-97-8 5-Chloro-1,3-dimethyl-1H-1,2,4-triazole molecular structure lightbox
CAS RN: 56616-97-8

5-Chloro-1,3-dimethyl-1H-1,2,4-triazole

  • Product code: SSC-164638
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 56616-97-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

56616-97-8 / 5-chloro-1,3-dimethyl-1,2,4-triazole

Standard CAS: 56616-97-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
56616-97-8
Multi CAS
No
Molecular Formula
C4H6CLN3
Molecular Weight
131.560000
Exact Mass
131.025025
InChI
InChI=1S/C4H6ClN3/c1-3-6-4(5)8(2)7-3/h1-2H3
InChIKey
VASAIVDULFBVCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.5
H-bond acceptors
3
Molar refractivity
30.75
TPSA
30.71

LogP / Solubility

WLOGP
0.78
MLOGP
0.68
XLogP3
1.4
Consensus LogP
0.95
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-2.97

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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