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CAS 58794-77-7 1H-1,2,4-Triazol-3-amine,5-nitro-(9CI) molecular structure lightbox
CAS RN: 58794-77-7

1H-1,2,4-Triazol-3-amine,5-nitro-(9CI)

  • Product code: SSC-167119
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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 58794-77-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

58794-77-7 / 5-nitro-1H-1,2,4-triazol-3-amine

Standard CAS: 58794-77-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58794-77-7
Multi CAS
No
Molecular Formula
C2H3N5O2
Molecular Weight
129.080000
Exact Mass
129.028674
InChI
InChI=1S/C2H3N5O2/c3-1-4-2(6-5-1)7(8)9/h(H3,3,4,5,6)
InChIKey
CEYAABCXMIRIGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
27.45
TPSA
110.73

LogP / Solubility

WLOGP
-0.7
MLOGP
-0.63
XLogP3
-0.2
Consensus LogP
-0.51
Log S (ESOL)
-0.54
Class (ESOL)
Very soluble
Log S (Ali)
-0.11
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.03
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.01

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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