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CAS 205942-79-6 Ethanone,1-(5-amino-1H-1,2,3-triazol-4-yl)- molecular structure lightbox
CAS RN: 205942-79-6

Ethanone,1-(5-amino-1H-1,2,3-triazol-4-yl)-

  • Product code: SSC-096997
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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: 0.25g
  • 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 205942-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

205942-79-6 / 1-(5-amino-2H-triazol-4-yl)ethanone

Standard CAS: 205942-79-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205942-79-6
Multi CAS
No
Molecular Formula
C4H6N4O
Molecular Weight
126.120000
Exact Mass
126.054161
SMILES
CC(=O)C1=NNN=C1N
InChI
InChI=1S/C4H6N4O/c1-2(9)3-4(5)7-8-6-3/h1H3,(H3,5,6,7,8)
InChIKey
PNVXWLWLAMJCQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
30.8
TPSA
84.66

LogP / Solubility

WLOGP
-0.41
MLOGP
-0.37
XLogP3
-0.2
Consensus LogP
-0.33
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.3
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
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)
-3.78

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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