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CAS 518065-43-5 4-(5-METHYL-4H-[1,2,4]TRIAZOL-3-YL)-PHENYLAMINE molecular structure lightbox
CAS RN: 518065-43-5

4-(5-METHYL-4H-[1,2,4]TRIAZOL-3-YL)-PHENYLAMINE

  • Product code: SSC-158825
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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 518065-43-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

518065-43-5 / 4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

Standard CAS: 518065-43-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
518065-43-5
Multi CAS
No
Molecular Formula
C9H10N4
Molecular Weight
174.200000
Exact Mass
174.090546
InChI
InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,10H2,1H3,(H,11,12,13)
InChIKey
BBCYWHMUTPKZKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.97
TPSA
67.59

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
1.4
Consensus LogP
1.32
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.04
Class (SILICOS-IT)
Moderately 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)
-2.82

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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