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CAS 502686-01-3 5-(3-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine molecular structure lightbox
CAS RN: 502686-01-3

5-(3-(Trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-amine

  • Product code: SSC-156701
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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 502686-01-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

502686-01-3 / 5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine

Standard CAS: 502686-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
502686-01-3
Multi CAS
No
Molecular Formula
C9F3H7N4
Molecular Weight
228.170000
Exact Mass
228.062281
InChI
InChI=1S/C9H7F3N4/c10-9(11,12)6-3-1-2-5(4-6)7-14-8(13)16-15-7/h1-4H,(H3,13,14,15,16)
InChIKey
KFQHVPAQPKJTHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.23
TPSA
67.59

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.2
Consensus LogP
2.03
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

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

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