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CAS 54463-89-7 5-(2-chlorophenyl)-4H-1,2,4-triazol-3-amine(SALTDATA: 0.1H2O) molecular structure lightbox
CAS RN: 54463-89-7

5-(2-chlorophenyl)-4H-1,2,4-triazol-3-amine(SALTDATA: 0.1H2O)

  • Product code: SSC-162162
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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: 1g
  • 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 54463-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

54463-89-7 / 5-(2-chlorophenyl)-1H-1,2,4-triazol-3-amine

Standard CAS: 54463-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
54463-89-7
Multi CAS
No
Molecular Formula
C8H7CLN4
Molecular Weight
194.620000
Exact Mass
194.035924
InChI
InChI=1S/C8H7ClN4/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
InChIKey
LVSNWMVOAUEVKU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.24
TPSA
67.59

LogP / Solubility

WLOGP
1.71
MLOGP
1.5
XLogP3
1.9
Consensus LogP
1.7
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.7

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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